ChemSpider 2D Image | tert-Butyl (1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl)carbamate | C13H22N2O3

tert-Butyl (1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl)carbamate

  • Molecular FormulaC13H22N2O3
  • Average mass254.325 Da
  • Monoisotopic mass254.163040 Da
  • ChemSpider ID17245833

More details:

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

(1-Cyano-3-cyclobutyl-1-hydroxy-2-propanyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[2-cyano-1-(cyclobutylmethyl)-2-hydroxyethyl]carbamate
2-Methyl-2-propanyl (1-cyano-3-cyclobutyl-1-hydroxy-2-propanyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1-cyan-3-cyclobutyl-1-hydroxy-2-propanyl)carbamat [German] [ACD/IUPAC Name]
394735-20-7 [RN]
Carbamic acid, N-[2-cyano-1-(cyclobutylmethyl)-2-hydroxyethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl (1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl)carbamate
[394735-20-7] [RN]
CARBAMIC ACID N-[2-CYANO-1-(CYCLOBUTYLMETHYL)-2-HYDROXYETHYL]- 1 1-DIMETHYLETHYL ESTER
MFCD19443215 [MDL number]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±6.0 kJ/mol
    Flash Point: 214.4±25.9 °C
    Index of Refraction: 1.498
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.52
    ACD/KOC (pH 5.5): 420.73
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.50
    ACD/KOC (pH 7.4): 420.45
    Polar Surface Area: 82 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 228.1±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.96E-006 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):  650.8
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -8.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9878
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2334
   Biowin6 (MITI Non-Linear Model):   0.1310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2304
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 10.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.00377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8522 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.06
      Log Koc:  1.654 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.446 (BCF = 2.795)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+007  hours   (7.907E+005 days)
    Half-Life from Model Lake :  2.07E+008  hours   (8.626E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000828        9.22         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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