ChemSpider 2D Image | 2054366 | C18H20Cl2

2054366

  • Molecular FormulaC18H20Cl2
  • Average mass307.257 Da
  • Monoisotopic mass306.094208 Da
  • ChemSpider ID6058

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

1,1'-(2,2-Dichlor-1,1-ethandiyl)bis(4-ethylbenzol) [German] [ACD/IUPAC Name]
1,1'-(2,2-Dichlorethan-1,1-diyl)bis(4-ethylbenzol) [German]
1,1'-(2,2-Dichloro-1,1-ethanediyl)bis(4-ethylbenzene) [ACD/IUPAC Name]
1,1'-(2,2-Dichloro-1,1-éthanediyl)bis(4-éthylbenzène) [French] [ACD/IUPAC Name]
1,1'-(2,2-Dichloroethane-1,1-diyl)bis(4-ethylbenzene)
1,1'-(2,2-Dichloroethylidene)bis[4-ethylbenzene]
1,1-Dichloro-2,2-bis(4-ethylphenyl)ethane
1,1-dichloro-2,2-bis(p-ethylphenyl)ethane
200-785-1 [EINECS]
2054366
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 17082 [DBID]
L0Q9DRK4W8 [DBID]
Q 137 [DBID]
45615_RIEDEL [DBID]
AI3-17082 [DBID]
BRN 2054366 [DBID]
Caswell No. 337 [DBID]
CCRIS 292 [DBID]
ENT 17,082 [DBID]
EPA Pesticide Chemical Code 032101 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2273 (estimated with error: 72) NIST Spectra mainlib_42351, replib_246815, replib_23279, replib_53701, replib_378547
      2175 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 72560; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      2232 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 215 C; CAS no: 72560; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Yunes, R.A., Relationship between gas chromatographic retention indices and molecular connectivity indices of chlorinated pesticides and structurally related compounds, J. Chromatogr., 598, 1992, 243-250.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2187.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 72560; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2167 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 72560; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      2189.5 (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: 72560; 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
      2175 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 72560; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2210.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 72560; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2219.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 90 0C (4 min) ^ 18 0C/min -> 180 0C (1 min) ^ 0.9 0C/min -> 200 0C (1 min) ^ 1.5 0C/min -> 270 0C (15 min); CAS no: 72560; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najam, A.R.; Korver, M.P.; Williams, C.C.; Burse, V.W.; Needham, L.L., Analysis of a mixture of polychlorinated biphenyls and chlorinated pesticides in human serum by column fractionation and dual-column capillary gas chromatography with electron capture detection, J. AOAC Int., 82(1), 1999, 177-185.) NIST Spectra nist ri
      2228.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 72560; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2219.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 72560; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri
      3016 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 72560; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 212.1±20.7 °C
Index of Refraction: 1.561
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21491.36
ACD/KOC (pH 5.5): 43915.78
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21491.36
ACD/KOC (pH 7.4): 43915.78
Polar Surface Area: 0 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 274.9±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
    MP  (exp database):  56 deg C
    Subcooled liquid VP: 3.2E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0228
       log Kow used: 6.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L (24 deg C)
        Exper. Ref:  HOLLIFIELD,HC (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034832 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  HOLLIFIELD,HC (1979)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -2.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5425
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9492  (months      )
   Biowin4 (Primary Survey Model) :   2.9976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3051
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6066
 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):  0.00427 Pa (3.2E-005 mm Hg)
  Log Koa (Koawin est  ): 8.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9064 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.692E+005
      Log Koc:  5.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.429 (BCF = 2.686e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.826  hours
    Half-Life from Model Lake :      232.4  hours   (9.681 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.163           17.2         1000       
   Water     1.76            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.27e+003 hr




                    

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