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ChemSpider 2D Image | MCC | C8H7Cl2NO2

MCC

  • Molecular FormulaC8H7Cl2NO2
  • Average mass220.053 Da
  • Monoisotopic mass218.985382 Da
  • ChemSpider ID15173

More details:






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

(3,4-Dichlorophényl)carbamate de méthyle [French] [ACD/IUPAC Name]
1918-18-9 [RN]
2805600
Carbamic acid, N-(3,4-dichlorophenyl)-, methyl ester [ACD/Index Name]
FD8750000
MCC
Methyl (3,4-dichlorophenyl)carbamate [ACD/IUPAC Name]
methyl 3,4-dichlorocarbanilate
methyl N-(3,4-dichlorophenyl)carbamate
Methyl-(3,4-dichlorphenyl)carbamat [German] [ACD/IUPAC Name]
More...

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

6A0988TW71 [DBID]
. [DBID] [ISO] [ACD/IUPAC Name] [RN] [Trade name] [USP] [Wiki] [WLN]
45666_RIEDEL [DBID]
A3408/0144538 [DBID]
BRN 2805600 [DBID]
Caswell No. 818 [DBID]
EPA Pesticide Chemical Code 084601 [DBID]
FMC 2995 [DBID]
HSDB 1770 [DBID]
UNII:6A0988TW71 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D1008
  • Gas Chromatography
    • Retention Index (Kovats):

      1619 (estimated with error: 89) NIST Spectra mainlib_291846
    • Retention Index (Normal Alkane):

      1688 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1918189; 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
      1730.7 (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: 1918189; 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
      2947 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1918189; 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: 1.4±0.1 g/cm3
Boiling Point: 252.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 106.4±24.6 °C
Index of Refraction: 1.597
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.31
ACD/KOC (pH 5.5): 1393.65
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.30
ACD/KOC (pH 7.4): 1393.63
Polar Surface Area: 38 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 152.8±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) =  3.04
    Log Kow (Exper. database match) =  3.32
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)
    Subcooled liquid VP: 0.00398 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):  50.26
       log Kow used: 3.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.008E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (exp database)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3575
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0514
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3343
 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):  0.531 Pa (0.00398 mm Hg)
  Log Koa (Koawin est  ): 9.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-006 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  0.0771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4143 E-12 cm3/molecule-sec
      Half-Life =     1.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.5
      Log Koc:  2.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.008E-003  L/mol-sec
  Kb Half-Life at pH 8:      21.797  years  
  Kb Half-Life at pH 7:     217.968  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.856 (BCF = 71.85)
       log Kow used: 3.32 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.238E+004  hours   (3016 days)
    Half-Life from Model Lake : 7.897E+005  hours   (3.29E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0804          27.3         1000       
   Water     12.5            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.594           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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