ChemSpider 2D Image | 2-Bromo-4-chlorophenyl phenylcarbamate | C13H9BrClNO2

2-Bromo-4-chlorophenyl phenylcarbamate

  • Molecular FormulaC13H9BrClNO2
  • Average mass326.573 Da
  • Monoisotopic mass324.950500 Da
  • ChemSpider ID688751

More details:

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

2-Brom-4-chlorphenyl-phenylcarbamat [German] [ACD/IUPAC Name]
2-Bromo-4-chlorophenyl phenylcarbamate [ACD/IUPAC Name]
Phenol, 2-bromo-4-chloro-, phenylcarbamate [ACD/Index Name]
Phénylcarbamate de 2-bromo-4-chlorophényle [French] [ACD/IUPAC Name]
2-BROMO-4-CHLOROPHENYL N-PHENYLCARBAMATE

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

ZINC00285725 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 393.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.6±27.9 °C
Index of Refraction: 1.660
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2843.11
ACD/KOC (pH 5.5): 10323.34
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2843.10
ACD/KOC (pH 7.4): 10323.29
Polar Surface Area: 38 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 202.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  2.032
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.060E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -7.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5069
   Biowin2 (Non-Linear Model)     :   0.0749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1102  (months      )
   Biowin4 (Primary Survey Model) :   3.2562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0642
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1114
 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):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 11.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.0439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2922 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277
      Log Koc:  2.442 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.174E+003  L/mol-sec
  Kb Half-Life at pH 8:       9.841  minutes
  Kb Half-Life at pH 7:       1.640  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.568 (BCF = 369.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.446E+005  hours   (1.852E+004 days)
    Half-Life from Model Lake :  4.85E+006  hours   (2.021E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0104          5.93         1000       
   Water     8.48            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.54            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement