ChemSpider 2D Image | MFCD01321306 | C11H19NO2

MFCD01321306

  • Molecular FormulaC11H19NO2
  • Average mass197.274 Da
  • Monoisotopic mass197.141586 Da
  • ChemSpider ID4282999

More details:

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

151259-38-0 [RN]
2-Methyl-2-propanyl diallylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-diallylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-di-2-propen-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]
Diallylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD01321306
TERT-BUTYL N,N-DIALLYLCARBAMATE
(tert-butoxy)-N,N-diprop-2-enylcarboxamide
Diallyl-carbamic acid tert-butyl ester
N,N-bis(prop-2-enyl)carbamic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

474800_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 242.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 100.6±21.8 °C
Index of Refraction: 1.461
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.32
ACD/KOC (pH 5.5): 1173.61
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.32
ACD/KOC (pH 7.4): 1173.61
Polar Surface Area: 30 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 211.1±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0943  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.32
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.506E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -4.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5492
   Biowin2 (Non-Linear Model)     :   0.3760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2866
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1260
 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):  11.8 Pa (0.0885 mm Hg)
  Log Koa (Koawin est  ): 7.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-007 
       Octanol/air (Koa) model:  2.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.18E-006 
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.00164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8118 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  568.7
      Log Koc:  2.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.933 (BCF = 85.65)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1069  hours   (44.56 days)
    Half-Life from Model Lake : 1.178E+004  hours   (491 days)

 Removal In Wastewater Treatment:
    Total removal:              11.37  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.16  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           2.78         1000       
   Water     18.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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