ChemSpider 2D Image | Chlorpropham | C10H12ClNO2

Chlorpropham

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID2627

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Featured data source



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

(3-Chlorophényl)carbamate d'isopropyle [French] [ACD/IUPAC Name]
(3-Chlorophenyl)carbamic acid, 1-methylethyl ester
0HBU04R8B0
101-21-3 [RN]
1-methylethyl (3-chlorophenyl)carbamate
202-925-7 [EINECS]
3-Chlorocarbanilic acid, isopropyl ester
Bud Nip [Trade name]
Carbamic acid, N-(3-chlorophenyl)-, 1-methylethyl ester [ACD/Index Name]
Chlorpropham [BSI] [ISO] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45393_RIEDEL [DBID]
45829_RIEDEL [DBID]
AI3-18060 [DBID]
BRN 2208535 [DBID]
BRN 2211397 [DBID]
BSPBio_002423 [DBID]
C14506 [DBID]
Caswell No. 510A [DBID]
D002748 [DBID]
DivK1c_006600 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1573 (estimated with error: 89) NIST Spectra mainlib_125548, replib_52558, replib_290655
      1626 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 101213; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1629 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 101213; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      1661 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 101213; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1613 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 101213; 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
      1641.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 101213; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      2643 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 101213; 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: 1.2±0.1 g/cm3
Boiling Point: 251.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.7±22.6 °C
Index of Refraction: 1.561
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.12
ACD/KOC (pH 5.5): 1528.18
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.12
ACD/KOC (pH 7.4): 1528.18
Polar Surface Area: 38 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 174.2±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) =  3.30
    Log Kow (Exper. database match) =  3.51
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0034  (Modified Grain method)
    MP  (exp database):  41 deg C
    VP  (exp database):  1.80E-04 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000259 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):  37.39
       log Kow used: 3.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  89 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.06 mg/L
    Wat Sol (Exper. database match) =  89.00
       Exper. Ref:  WAUCHOPE,RD ET AL. (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.40E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (exp database)
  Log Kaw used:  -6.008  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5429
   Biowin2 (Non-Linear Model)     :   0.2628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0222
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2729
 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):  0.0345 Pa (0.000259 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00313 
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6548 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.9
      Log Koc:  2.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.928E-004  L/mol-sec
  Kb Half-Life at pH 8:      37.050  years  
  Kb Half-Life at pH 7:     370.503  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.003 (BCF = 100.6)
       log Kow used: 3.51 (expkow database)

 Volatilization from Water:
    Henry LC:  2.4E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.566E+004  hours   (1486 days)
    Half-Life from Model Lake : 3.892E+005  hours   (1.621E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.105           6.47         1000       
   Water     14.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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