ChemSpider 2D Image | 4-Acetylphenyl (3,4-dichlorophenyl)carbamate | C15H11Cl2NO3

4-Acetylphenyl (3,4-dichlorophenyl)carbamate

  • Molecular FormulaC15H11Cl2NO3
  • Average mass324.159 Da
  • Monoisotopic mass323.011597 Da
  • ChemSpider ID139643

More details:

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

(3,4-Dichlorophényl)carbamate de 4-acétylphényle [French] [ACD/IUPAC Name]
4-Acetylphenyl (3,4-dichlorophenyl)carbamate [ACD/IUPAC Name]
4-Acetylphenyl-(3,4-dichlorphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, (3,4-dichlorophenyl)-, 4-acetylphenyl ester
Carbamic acid, N-(3,4-dichlorophenyl)-, 4-acetylphenyl ester [ACD/Index Name]
(4-acetylphenyl) N-(3,4-dichlorophenyl)carbamate
85221-17-6 [RN]
CARBAMIC ACID (3,4-DICHLOROPHENYL)-,4-ACETYLPHENYL ESTER
carbamic acid, (3,4-dichlorophenyl), 4-acetylphenyl ester
MFCD00419435 [MDL number]

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

ZINC00362019 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 444.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 222.9±28.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1723.15
    ACD/KOC (pH 5.5): 7213.67
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1722.79
    ACD/KOC (pH 7.4): 7212.20
    Polar Surface Area: 55 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 229.8±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-007  (Modified Grain method)
    Subcooled liquid VP: 3.92E-006 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):  3.836
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3147
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0004  (months      )
   Biowin4 (Primary Survey Model) :   3.2208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1077
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1079
 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):  0.000523 Pa (3.92E-006 mm Hg)
  Log Koa (Koawin est  ): 13.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  6.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6967 E-12 cm3/molecule-sec
      Half-Life =     1.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.34
      Log Koc:  1.888 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.002E+004  L/mol-sec
  Kb Half-Life at pH 8:      34.618  seconds
  Kb Half-Life at pH 7:       5.770  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.492 (BCF = 31.06)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+008  hours   (5.443E+006 days)
    Half-Life from Model Lake : 1.425E+009  hours   (5.938E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       4.74e-005       24           1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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