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ChemSpider 2D Image | tert-Butyl N-allylcarbamate | C8H15NO2

tert-Butyl N-allylcarbamate

  • Molecular FormulaC8H15NO2
  • Average mass157.210 Da
  • Monoisotopic mass157.110275 Da
  • ChemSpider ID3282523

More details:






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

1X1&1&OVM2U1 [WLN]
2-Methyl-2-propanyl allylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-allylcarbamat [German] [ACD/IUPAC Name]
78888-18-3 [RN]
Allylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Allylcarbamic acid tert-butyl ester
Carbamic acid, N-2-propen-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl allylcarbamate
tert-Butyl N-allylcarbamate
(tert-butoxy)-N-prop-2-enylcarboxamide
More...

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

MFCD00191870 [DBID]
422339_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 218.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 85.7±21.5 °C
Index of Refraction: 1.439
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.09
ACD/KOC (pH 5.5): 276.56
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.09
ACD/KOC (pH 7.4): 276.56
Polar Surface Area: 38 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 168.0±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.698  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1000
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -4.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5683
   Biowin2 (Non-Linear Model)     :   0.5156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.3494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0686
 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):  84.7 Pa (0.635 mm Hg)
  Log Koa (Koawin est  ): 7.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-008 
       Octanol/air (Koa) model:  3.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-006 
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5068 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.516 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): 2.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.5
      Log Koc:  2.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.666E-005  L/mol-sec
  Kb Half-Life at pH 8:    1318.232  years  
  Kb Half-Life at pH 7: 1.318E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.966 (BCF = 9.248)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2751  hours   (114.6 days)
    Half-Life from Model Lake : 3.011E+004  hours   (1255 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.265           5.38         1000       
   Water     27.4            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 884 hr




                    

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