ChemSpider 2D Image | 2-Chlorobenzyl (3-chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)carbamate | C18H11Cl2NO4

2-Chlorobenzyl (3-chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)carbamate

  • Molecular FormulaC18H11Cl2NO4
  • Average mass376.190 Da
  • Monoisotopic mass375.006500 Da
  • ChemSpider ID2048686

More details:

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

(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphtalényl)carbamate de 2-chlorobenzyle [French] [ACD/IUPAC Name]
2-Chlorbenzyl-(3-chlor-1,4-dioxo-1,4-dihydro-2-naphthalinyl)carbamat [German] [ACD/IUPAC Name]
2-Chlorobenzyl (3-chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)carbamate [ACD/IUPAC Name]
Carbamic acid, N-(3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)-, (2-chlorophenyl)methyl ester [ACD/Index Name]
(2-chlorophenyl)methyl N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)carbamate
2-chlorobenzyl N-(3-chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)carbamate
477858-81-4 [RN]
MFCD02572004 [MDL number]

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

ZINC04050657 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 490.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.5±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 967.69
    ACD/KOC (pH 5.5): 4746.69
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 389.07
    ACD/KOC (pH 7.4): 1908.46
    Polar Surface Area: 72 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 249.2±5.0 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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-010  (Modified Grain method)
    Subcooled liquid VP: 3.54E-008 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):  0.6847
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7669 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.740E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3678
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8964  (months      )
   Biowin4 (Primary Survey Model) :   3.1882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1354
 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):  4.72E-006 Pa (3.54E-008 mm Hg)
  Log Koa (Koawin est  ): 17.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  4.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3013 E-12 cm3/molecule-sec
      Half-Life =     0.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2250
      Log Koc:  3.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.188E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.056  years  
  Kb Half-Life at pH 7:      30.556  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.884 (BCF = 76.51)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.723E+011  hours   (1.135E+010 days)
    Half-Life from Model Lake : 2.971E+012  hours   (1.238E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       6.62e-007       22.3         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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