ChemSpider 2D Image | Cnn52 | C22H19Cl2NO3

Cnn52

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID2809

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(RS)-α-Cyano-3-phenoxybenzyl (1RS)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
257-842-9 [EINECS]
3-(2,2-Dichloroéthènyl)-2,2-diméthylcyclopropanecarboxylate de cyano(3-phénoxyphényl)méthyle [French]
3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester
3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester
3-(2,2-Dichlorovinyl)-2,2-diméthylcyclopropanecarboxylate de cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
52315-07-8 [RN]
Cnn52
Cyan(3-phenoxyphenyl)methyl-3-(2,2-dichlorethenyl)-2,2-dimethylcyclopropancarboxylat [German]
Cyan(3-phenoxyphenyl)methyl-3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NRDC 160 [DBID]
NRDC 166 [DBID]
AI3-29295 [DBID]
Bio1_000414 [DBID]
Bio1_000903 [DBID]
Bio1_001392 [DBID]
Bio2_000318 [DBID]
Bio2_000798 [DBID]
BRN 2422506 [DBID]
C10984 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      62-75 °C Oxford University Chemical Safety Data (No longer updated) More details
      79 °C Oxford University Chemical Safety Data (No longer updated) More details
      60 °C LKT Labs [C9660]
      68.5 °C Jean-Claude Bradley Open Melting Point Dataset 15677
      84 °C Jean-Claude Bradley Open Melting Point Dataset 22027, 22028, 22029
      80.5 °C Jean-Claude Bradley Open Melting Point Dataset 22027, 22028, 22029
      79.5 °C Jean-Claude Bradley Open Melting Point Dataset 22027, 22028, 22029
    • Experimental Solubility:

      Soluble in methanol, acetone, xylene or methylene dichloride. Insoluble in water. LKT Labs [C9660]
      Soluble to 100 mM in ethanol Tocris Bioscience 0872
  • Miscellaneous
    • Appearance:

      colourless crystals or white powder Oxford University Chemical Safety Data (No longer updated) More details
      dark yellow or brownish solid (often supplied as a concentrated yellow or brownish solution) Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 250 mg kg-1, SKN-RBT LD50 > 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
      ORL-RAT LD50 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/22-37-50/53 LKT Labs [C9660]
      H302 H332 H335 H410 LKT Labs [C9660]
      Safety glasses, adequate ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
      Safety glasses, gloves. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
      UN 2810 6.1/PG 3 LKT Labs [C9660]
      Xn, N LKT Labs [C9660]
  • Gas Chromatography
    • Retention Index (Kovats):

      3036 (estimated with error: 89) NIST Spectra mainlib_291856, replib_214089, replib_290032
      2755 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 52315078; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2815 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 52315078; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Garkani-Nejad, Z.; Karlovits, M.; Demuth, W.; Stimpfl, T.; Vycudilik, W.; Jalali-Heravi, M.; Varmuza, K., Prediction of gas chromatographic retention indices of a diverse set of toxicologically relevant compounds, J. Chromatogr. A, 1028, 2004, 287-295.) NIST Spectra nist ri
      2784 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 52315078; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ostroukhova, O.K.; Dolzhenko, V.I., Optimum analytical parameters for chromatographic characterization of pesticides, J. Anal. Chem. USSR (Engl. Transl.), 57(1), 2002, 35-39, In original 43-48.) NIST Spectra nist ri
      2825 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 52315078; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ostroukhova, O.K.; Dolzhenko, V.I., Optimum analytical parameters for chromatographic characterization of pesticides, J. Anal. Chem. USSR (Engl. Transl.), 57(1), 2002, 35-39, In original 43-48.) NIST Spectra nist ri
      2767.5 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 52315078; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri
      2790.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 52315078; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri
      2775.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 52315078; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2766.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 52315078; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri
      2813.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min)=> 25C/min =>150C=> 3C/min =>200C =>8C/min=>280C(10min); CAS no: 52315078; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Albero, B.; Tadeo, J.L., Multiresidue determination of pesticides in soil by gas chromatography-mass spectrometry detection, J. Agric. Food Chem., 52, 2004, 1445-1451.) NIST Spectra nist ri
      2793.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 52315078; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      2745.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 110 0C (1 min) ^ 15 0C/min -> 190 0C ^ 3 0C/min -> 270 0C (50 min); CAS no: 52315078; Active phase: DB-5; Data type: Normal alkane RI; Authors: Hopper, M.L., Analysis of organochlorine presticide residues using simultaneous injection of two capillary columns with electron capture and electrolytic conductivity detectors, J. Ass. Offic. Anal. Chem, 74(6), 1991, 974-981.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23482.03
ACD/KOC (pH 5.5): 46790.57
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23482.03
ACD/KOC (pH 7.4): 46790.57
Polar Surface Area: 59 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 313.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.38
    Log Kow (Exper. database match) =  6.60
       Exper. Ref:  Tomlin,C (1997)
    Log Kow (Exper. database match) =  6.05
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  6.06
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    MP  (exp database):  84 deg C
    BP  (exp database):  200 @ 0.07 mm Hg deg C
    VP  (exp database):  1.30E-03 mm Hg at 20 deg C
    Subcooled liquid VP: 0.00498 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0088
       log Kow used: 6.06 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.004 mg/L (20 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016524 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.20E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.092E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (exp database)
  Log Kaw used:  -4.765  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8838
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7424  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2501
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0610
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.664 Pa (0.00498 mm Hg)
  Log Koa (Koawin est  ): 10.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  0.568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4274 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.990 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.08E+005
      Log Koc:  5.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.124E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.587  years  
  Kb Half-Life at pH 7:      35.867  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.316 (BCF = 207.1)
       log Kow used: 6.06 (expkow database)

 Volatilization from Water:
    Henry LC:  4.2E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2846  hours   (118.6 days)
    Half-Life from Model Lake : 3.122E+004  hours   (1301 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.037           11.9         1000       
   Water     1.39            4.32e+003    1000       
   Soil      50.6            8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 9.99e+003 hr




                    

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