ChemSpider 2D Image | Phenyl dimethylcarbamate | C9H11NO2

Phenyl dimethylcarbamate

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID122485

More details:






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

6969-90-0 [RN]
Carbamic acid, dimethyl-, phenyl ester
Carbamic acid, N,N-dimethyl-, phenyl ester [ACD/Index Name]
Diméthylcarbamate de phényle [French] [ACD/IUPAC Name]
MFCD00025669 [MDL number]
Phenyl dimethylcarbamate [ACD/IUPAC Name]
phenyl N,N-dimethylcarbamate
Phenyl-dimethylcarbamat [German] [ACD/IUPAC Name]
Phenyl-n,n-dimethyl carbamate
"N,N-DIMETHYLPHENYLCARBAMATE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_000405 [DBID]
NCIOpen2_000830 [DBID]
NSC68654 [DBID]
NSC79876 [DBID]
TL-1113 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 234.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.5±19.8 °C
Index of Refraction: 1.521
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.75
ACD/KOC (pH 5.5): 177.70
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.75
ACD/KOC (pH 7.4): 177.70
Polar Surface Area: 30 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 150.8±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) =  1.58
    Log Kow (Exper. database match) =  1.56
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0641  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3014
       log Kow used: 1.56 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (exp database)
  Log Kaw used:  -5.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8765
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2191
   Biowin6 (MITI Non-Linear Model):   0.2342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  8.11 Pa (0.0608 mm Hg)
  Log Koa (Koawin est  ): 7.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-007 
       Octanol/air (Koa) model:  3.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-005 
       Mackay model           :  2.96E-005 
       Octanol/air (Koa) model:  0.000247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7509 E-12 cm3/molecule-sec
      Half-Life =     1.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.28
      Log Koc:  1.403 

 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 = 0.501 (BCF = 3.171)
       log Kow used: 1.56 (expkow database)

 Volatilization from Water:
    Henry LC:  7.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+004  hours   (444.8 days)
    Half-Life from Model Lake : 1.166E+005  hours   (4857 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.989           38           1000       
   Water     31.1            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 543 hr




                    

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