ChemSpider 2D Image | tert-Butyl allyl(prop-2-yn-1-yl)carbamate | C11H17NO2

tert-Butyl allyl(prop-2-yn-1-yl)carbamate

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID9039068

More details:

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

147528-20-9 [RN]
2-Methyl-2-propanyl allyl(2-propyn-1-yl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-allyl(2-propin-1-yl)carbamat [German] [ACD/IUPAC Name]
Allyl(2-propyn-1-yl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-2-propen-1-yl-N-2-propyn-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl allyl(prop-2-yn-1-yl)carbamate
[147528-20-9] [RN]
'147528-20-9 [EINECS]
2-Propenyl-2-propynylcarbamic acid tert-butyl ester
Allyl-prop-2-ynyl-carbamic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 245.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 102.1±24.3 °C
    Index of Refraction: 1.473
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.61
    ACD/KOC (pH 5.5): 501.92
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.61
    ACD/KOC (pH 7.4): 501.92
    Polar Surface Area: 30 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 199.8±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0407  (Modified Grain method)
    Subcooled liquid VP: 0.0594 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):  193.9
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.393E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.3828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2740
   Biowin6 (MITI Non-Linear Model):   0.2157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0945
 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):  7.92 Pa (0.0594 mm Hg)
  Log Koa (Koawin est  ): 8.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-007 
       Octanol/air (Koa) model:  2.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-005 
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  0.00225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5118 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.203000 E-17 cm3/molecule-sec
      Half-Life =     0.953 Days (at 7E11 mol/cm3)
      Half-Life =     22.863 Hrs
   Fraction sorbed to airborne particulates (phi): 2.2E-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 :  2.771E-015  L/mol-sec
  Kb Half-Life at pH 8: 7.925E+012  years  
  Kb Half-Life at pH 7: 7.925E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.444 (BCF = 27.77)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6393  hours   (266.4 days)
    Half-Life from Model Lake : 6.986E+004  hours   (2911 days)

 Removal In Wastewater Treatment:
    Total removal:               4.21  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.162           4.16         1000       
   Water     19.8            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.28            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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