ChemSpider 2D Image | tert-butyl N-acetonylcarbamate | C8H15NO3

tert-butyl N-acetonylcarbamate

  • Molecular FormulaC8H15NO3
  • Average mass173.210 Da
  • Monoisotopic mass173.105194 Da
  • ChemSpider ID317779

More details:

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

(2-Oxopropyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
170384-29-9 [RN]
2-Methyl-2-propanyl (2-oxopropyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-oxopropyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(2-oxopropyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD10698678 [MDL number]
tert-Butyl (2-oxopropyl)carbamate
tert-butyl N-acetonylcarbamate
tert-Butyl-(2-oxopropyl)carbamat
(2-Oxopropyl)carbamic acid tert-butyl ester
More...

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

AIDS130989 [DBID]
AIDS-130989 [DBID]
CCRIS 4693 [DBID]
NCI60_005315 [DBID]
NSC617629 [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: 259.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 110.9±22.6 °C
    Index of Refraction: 1.436
    Molar Refractivity: 44.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.07
    ACD/KOC (pH 5.5): 58.62
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.07
    ACD/KOC (pH 7.4): 58.60
    Polar Surface Area: 55 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 170.1±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.07  (Modified Grain method)
    Subcooled liquid VP: 0.0885 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):  8116
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5843e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -6.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5675
   Biowin2 (Non-Linear Model)     :   0.3503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3898
   Biowin6 (MITI Non-Linear Model):   0.4216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1823
 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):  11.8 Pa (0.0885 mm Hg)
  Log Koa (Koawin est  ): 7.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-007 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.18E-006 
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5576 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.23
      Log Koc:  1.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.314E-004  L/mol-sec
  Kb Half-Life at pH 8:     167.106  years  
  Kb Half-Life at pH 7:    1671.060  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.079 (BCF = 1.2)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.823E+005  hours   (1.176E+004 days)
    Half-Life from Model Lake : 3.079E+006  hours   (1.283E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0347          30           1000       
   Water     40.7            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement