ChemSpider 2D Image | Benzyl (4-methoxyphenyl)carbamate | C15H15NO3

Benzyl (4-methoxyphenyl)carbamate

  • Molecular FormulaC15H15NO3
  • Average mass257.284 Da
  • Monoisotopic mass257.105194 Da
  • ChemSpider ID1638897

More details:

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

(4-Méthoxyphényl)carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl (4-methoxyphenyl)carbamate [ACD/IUPAC Name]
Benzyl-(4-methoxyphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(4-methoxyphenyl)-, phenylmethyl ester [ACD/Index Name]
92851-13-3 [RN]
AC1M3QNA
AGN-PC-0KD7X8
benzyl 4-methoxyphenylcarbamate
benzyl N-(4-methoxyphenyl)carbamate
carbamic acid, (4-methoxyphenyl)-, phenylmethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/05178006 [DBID]
ZINC02838969 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 364.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 174.0±25.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.40
    ACD/KOC (pH 5.5): 1622.90
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.41
    ACD/KOC (pH 7.4): 1622.96
    Polar Surface Area: 48 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 213.6±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-006  (Modified Grain method)
    Subcooled liquid VP: 5.68E-005 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):  20.41
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9646
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1171
   Biowin6 (MITI Non-Linear Model):   0.1012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2865
 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):  0.00757 Pa (5.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000396 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0573 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1289
      Log Koc:  3.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.795E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.389  days   
  Kb Half-Life at pH 7:       5.788  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.026 (BCF = 106.2)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.03E+006  hours   (3.763E+005 days)
    Half-Life from Model Lake : 9.851E+007  hours   (4.105E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.000779        5.46         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.921           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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