ChemSpider 2D Image | Benzyl allyl(2,2-dimethoxyethyl)carbamate | C15H21NO4

Benzyl allyl(2,2-dimethoxyethyl)carbamate

  • Molecular FormulaC15H21NO4
  • Average mass279.332 Da
  • Monoisotopic mass279.147064 Da
  • ChemSpider ID9219304

More details:

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

Allyl(2,2-diméthoxyéthyl)carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl allyl(2,2-dimethoxyethyl)carbamate [ACD/IUPAC Name]
Benzyl-allyl(2,2-dimethoxyethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(2,2-dimethoxyethyl)-N-2-propen-1-yl-, phenylmethyl ester [ACD/Index Name]
569682-60-6 [RN]
allyl-(2,2-dimethoxyethyl)carbamic acid benzyl ester
benzyl allyl(2,2-dimethoxyethyl)carbamate(wx685035)
benzyl N-(2,2-dimethoxyethyl)-N-(prop-2-en-1-yl)carbamate
benzyl N-(2,2-dimethoxyethyl)-N-prop-2-enylcarbamate
Carbamic acid,N-(2,2-dimethoxyethyl)-N-2-propen-1-yl-,phenylmethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 373.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.8±27.9 °C
    Index of Refraction: 1.511
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.76
    ACD/KOC (pH 5.5): 792.46
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.76
    ACD/KOC (pH 7.4): 792.46
    Polar Surface Area: 48 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 256.7±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  172.4
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.865E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -9.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1275
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1065
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4383
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 11.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.0667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3421 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.05
      Log Koc:  1.983 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.817E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.209E+010  years  
  Kb Half-Life at pH 7: 1.209E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.078 (BCF = 11.97)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.318E+007  hours   (2.216E+006 days)
    Half-Life from Model Lake : 5.802E+008  hours   (2.417E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.00016         3.4          1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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