ChemSpider 2D Image | 2-Methylphenyl methylcarbamate | C9H11NO2

2-Methylphenyl methylcarbamate

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID63951

More details:






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

2-Methylphenyl methylcarbamate [ACD/IUPAC Name]
2-Methylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, methyl-, 2-methylphenyl ester
Carbamic acid, N-methyl-, 2-methylphenyl ester [ACD/Index Name]
Méthylcarbamate de 2-méthylphényle [French] [ACD/IUPAC Name]
1128-78-5 [RN]
2-METHYLPHENYL N-METHYLCARBAMATE
2-Methylphenyl-N-methylcarbamate
65777-23-3 [RN]
6969-90-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography
    • Retention Index (Kovats):

      1372 (estimated with error: 89) NIST Spectra mainlib_292891
    • Retention Index (Linear):

      1584 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 80 C; End T: 300 C; End time: 0 min; Start time: 3 min; CAS no: 1128785; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Data type: Linear RI; Authors: Climent, M.J.; Miranda, M.A., Gas chromatographic - mass spectrometric study of photodegradation of carbamate pesticides, J. Chromatogr. A, 738, 1996, 225-231.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 238.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 97.9±22.6 °C
Index of Refraction: 1.517
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.06
ACD/KOC (pH 5.5): 206.82
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.06
ACD/KOC (pH 7.4): 206.81
Polar Surface Area: 38 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 152.2±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) =  1.46
    Log Kow (Exper. database match) =  1.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Modified Grain method)
    Subcooled liquid VP: 0.0268 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):  3669
       log Kow used: 1.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2858.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (exp database)
  Log Kaw used:  -5.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2520
   Biowin6 (MITI Non-Linear Model):   0.2656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  3.57 Pa (0.0268 mm Hg)
  Log Koa (Koawin est  ): 7.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-007 
       Octanol/air (Koa) model:  4.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-005 
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  0.000391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5949 E-12 cm3/molecule-sec
      Half-Life =     1.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.26
      Log Koc:  1.547 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.714  days   
  Kb Half-Life at pH 7:      17.143  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.424 (BCF = 2.656)
       log Kow used: 1.46 (expkow database)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.126E+004  hours   (885.8 days)
    Half-Life from Model Lake :  2.32E+005  hours   (9667 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.34            33.8         1000       
   Water     35.3            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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