ChemSpider 2D Image | tert-butyl 1,3-dioxo-1,3-dihydro-2H-isoindol-2-ylcarbamate | C13H14N2O4

tert-butyl 1,3-dioxo-1,3-dihydro-2H-isoindol-2-ylcarbamate

  • Molecular FormulaC13H14N2O4
  • Average mass262.261 Da
  • Monoisotopic mass262.095367 Da
  • ChemSpider ID700838

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

(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)carbamat [German] [ACD/IUPAC Name]
34387-89-8 [RN]
Carbamic acid, N-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD00686624 [MDL number]
N-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(tert-butoxy)formamide
tert-butyl 1,3-dioxo-1,3-dihydro-2H-isoindol-2-ylcarbamate
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-carbamic acid tert-butyl ester
[34387-89-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

83089_FLUKA [DBID]
BAS 00403093 [DBID]
ZINC00308292 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 66.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.23
    ACD/KOC (pH 5.5): 195.91
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 6.12
    ACD/KOC (pH 7.4): 106.76
    Polar Surface Area: 76 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 55.4±5.0 dyne/cm
    Molar Volume: 197.8±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-009  (Modified Grain method)
    Subcooled liquid VP: 3.79E-007 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):  249.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1359.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.418E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4388
   Biowin2 (Non-Linear Model)     :   0.0803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3394
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  5.05E-005 Pa (3.79E-007 mm Hg)
  Log Koa (Koawin est  ): 12.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.682 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9510 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.85
      Log Koc:  1.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.374E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.879  days   
  Kb Half-Life at pH 7:     108.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.020 (BCF = 10.47)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.245E+008  hours   (3.435E+007 days)
    Half-Life from Model Lake : 8.995E+009  hours   (3.748E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       4.08e-005       13.5         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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