ChemSpider 2D Image | tert-butyl allyl(1,3-dioxoisoindolin-2-yl)carbamate | C16H18N2O4

tert-butyl allyl(1,3-dioxoisoindolin-2-yl)carbamate

  • Molecular FormulaC16H18N2O4
  • Average mass302.325 Da
  • Monoisotopic mass302.126648 Da
  • ChemSpider ID9067246

More details:

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

287729-03-7 [RN]
2-Methyl-2-propanyl allyl(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-allyl(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)carbamat [German] [ACD/IUPAC Name]
Allyl(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-N-2-propen-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl allyl(1,3-dioxoisoindolin-2-yl)carbamate
[287729-03-7] [RN]
CS-13766
MFCD19443205
N-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(prop-2-en-1-yl)(tert-butoxy)formamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 409.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.7±26.8 °C
    Index of Refraction: 1.585
    Molar Refractivity: 80.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.57
    ACD/KOC (pH 5.5): 364.04
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.57
    ACD/KOC (pH 7.4): 364.04
    Polar Surface Area: 67 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 52.2±5.0 dyne/cm
    Molar Volume: 240.6±5.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.79E-008 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):  12.46
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -9.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4197
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0176
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3132
 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):  1.31E-005 Pa (9.79E-008 mm Hg)
  Log Koa (Koawin est  ): 13.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  5.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2560 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.456 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): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  338.2
      Log Koc:  2.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.030E-013  L/mol-sec
  Kb Half-Life at pH 8: 2.133E+011  years  
  Kb Half-Life at pH 7: 2.133E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.987 (BCF = 97)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.085E+008  hours   (1.285E+007 days)
    Half-Life from Model Lake : 3.365E+009  hours   (1.402E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00032         4.05         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.823           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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