ChemSpider 2D Image | 3-(4-Chlorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl dimethylcarbamate | C19H16ClNO4

3-(4-Chlorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl dimethylcarbamate

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID1527588

More details:

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

3-(4-Chlorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl dimethylcarbamate [ACD/IUPAC Name]
3-(4-Chlorphenyl)-2-methyl-4-oxo-4H-chromen-7-yl-dimethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-dimethyl-, 3-(4-chlorophenyl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
Diméthylcarbamate de 3-(4-chlorophényl)-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] N,N-dimethylcarbamate
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yloxy]-N,N-dimethylcarboxamide
3-(4-chlorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate
848209-15-4 [RN]
Dimethyl-carbamic acid 3-(4-chloro-phenyl)-2-methyl-4-oxo-4H-chromen-7-yl ester
MFCD04188517

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

ZINC02423706 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 498.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 255.1±28.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 604.23
    ACD/KOC (pH 5.5): 3407.11
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 604.23
    ACD/KOC (pH 7.4): 3407.11
    Polar Surface Area: 56 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 270.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  1.208
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56104 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -10.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.2171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0746  (months      )
   Biowin4 (Primary Survey Model) :   3.4147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6868
 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):  3.41E-005 Pa (2.56E-007 mm Hg)
  Log Koa (Koawin est  ): 14.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0879 
       Octanol/air (Koa) model:  213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8827 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.978 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Fraction sorbed to airborne particulates (phi): 0.818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304
      Log Koc:  2.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.061E-005  L/mol-sec
  Kb Half-Life at pH 8:     717.616  years  
  Kb Half-Life at pH 7:    7176.159  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.762 (BCF = 57.87)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+009  hours   (8.405E+007 days)
    Half-Life from Model Lake : 2.201E+010  hours   (9.169E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.36e-005       0.207        1000       
   Water     8.09            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.88            1.3e+004     0          
     Persistence Time: 3e+003 hr

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