ChemSpider 2D Image | 2,6-Dibromo-4-nitrophenyl (3-chlorophenyl)carbamate | C13H7Br2ClN2O4

2,6-Dibromo-4-nitrophenyl (3-chlorophenyl)carbamate

  • Molecular FormulaC13H7Br2ClN2O4
  • Average mass450.467 Da
  • Monoisotopic mass447.846100 Da
  • ChemSpider ID202292

More details:

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

(3-Chlorophényl)carbamate de 2,6-dibromo-4-nitrophényle [French] [ACD/IUPAC Name]
2,6-Dibrom-4-nitrophenyl-(3-chlorphenyl)carbamat [German] [ACD/IUPAC Name]
2,6-Dibromo-4-nitrophenyl (3-chlorophenyl)carbamate [ACD/IUPAC Name]
Carbamic acid, N-(3-chlorophenyl)-, 2,6-dibromo-4-nitrophenyl ester [ACD/Index Name]

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

NSC29161 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 489.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 250.1±28.7 °C
Index of Refraction: 1.698
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8640.37
ACD/KOC (pH 5.5): 22874.93
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8637.47
ACD/KOC (pH 7.4): 22867.24
Polar Surface Area: 84 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 230.6±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  0.03559
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -9.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0955
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5088  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8107  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4700
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3528
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0578 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.1
      Log Koc:  2.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.754E+004  L/mol-sec
  Kb Half-Life at pH 8:       7.918  seconds
  Kb Half-Life at pH 7:       1.320  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.113 (BCF = 1297)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.314E+008  hours   (1.381E+007 days)
    Half-Life from Model Lake : 3.615E+009  hours   (1.506E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       3.75e-005       8.54         1000       
   Water     2.99            4.32e+003    1000       
   Soil      84              8.64e+003    1000       
   Sediment  13              3.89e+004    0          
     Persistence Time: 9.35e+003 hr

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