ChemSpider 2D Image | MFCD00158425 | C17H11Br2NO2

MFCD00158425

  • Molecular FormulaC17H11Br2NO2
  • Average mass421.083 Da
  • Monoisotopic mass418.915649 Da
  • ChemSpider ID270669

More details:

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

1-Naphtylcarbamate de 2,4-dibromophényle [French] [ACD/IUPAC Name]
2,4-Dibromophenyl 1-naphthylcarbamate [ACD/IUPAC Name]
2,4-DIBROMOPHENYL N-(1-NAPHTHYL)CARBAMATE
2,4-Dibromphenyl-1-naphthylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-1-naphthalenyl-, 2,4-dibromophenyl ester [ACD/Index Name]
MFCD00158425
2,4-DIBROMOPHENYL-N-(1-NAPHTHYL)CARBAMATE

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

NSC203838 [DBID]
ZINC00641635 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 494.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.7±28.7 °C
Index of Refraction: 1.722
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18268.73
ACD/KOC (pH 5.5): 39094.65
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18268.59
ACD/KOC (pH 7.4): 39094.35
Polar Surface Area: 38 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 240.9±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.03283
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.784E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4059
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9499  (months      )
   Biowin4 (Primary Survey Model) :   3.1268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1683
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  22.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5676 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.879E+004
      Log Koc:  4.274 

 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 = 3.663 (BCF = 4598)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.612E+006  hours   (4.005E+005 days)
    Half-Life from Model Lake : 1.049E+008  hours   (4.369E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00189         1.28         1000       
   Water     3.5             1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41              1.3e+004     0          
     Persistence Time: 4.43e+003 hr

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