ChemSpider 2D Image | DICRYL | C10H9Cl2NO

DICRYL

  • Molecular FormulaC10H9Cl2NO
  • Average mass230.091 Da
  • Monoisotopic mass229.006119 Da
  • ChemSpider ID15700

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Featured data source



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

3',4'-Dichloro-2-methylacrylanilide
2164-09-2 [RN]
2-Propenamide, N-(3,4-dichlorophenyl)-2-methyl- [ACD/Index Name]
CHLORANOCRYL
DICRYL
N-(3,4-Dichlorophenyl)-2-methylacrylamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-2-méthylacrylamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-2-methylacrylamid [German] [ACD/IUPAC Name]
Z411Q69NZW
02/09/2164
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34317_RIEDEL [DBID]
AI3-26034 [DBID]
BRN 2806300 [DBID]
Caswell No. 329 [DBID]
EPA Pesticide Chemical Code 032601 [DBID]
FMC 4556 [DBID]
NIA 4556 [DBID]
ZINC01509109 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1819 (estimated with error: 89) NIST Spectra mainlib_60496, replib_59666
    • Retention Index (Normal Alkane):

      1869.4 (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: 2164092; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 375.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 180.9±27.9 °C
Index of Refraction: 1.594
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 314.53
ACD/KOC (pH 5.5): 2135.18
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 314.53
ACD/KOC (pH 7.4): 2135.15
Polar Surface Area: 29 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 174.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-006  (Modified Grain method)
    MP  (exp database):  128 deg C
    Subcooled liquid VP: 6.65E-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):  47.05
       log Kow used: 3.29 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.5 mg/L ( deg C)
        Exper. Ref:  GUNTHER,FA ET AL. (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.089 mg/L
    Wat Sol (Exper. database match) =  8.50
       Exper. Ref:  GUNTHER,FA ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4833
   Biowin2 (Non-Linear Model)     :   0.1682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2233  (months      )
   Biowin4 (Primary Survey Model) :   3.3905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2040
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0492
 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):  0.00887 Pa (6.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.00418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8875 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.774 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.2
      Log Koc:  2.493 

 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 = 1.834 (BCF = 68.21)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.172E+005  hours   (1.322E+004 days)
    Half-Life from Model Lake :  3.46E+006  hours   (1.442E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0129          6.84         1000       
   Water     10              1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.509           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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