ChemSpider 2D Image | 2-Methyl-2-propanyl (3-oxo-1,2-oxazolidin-4-yl)carbamate | C8H14N2O4

2-Methyl-2-propanyl (3-oxo-1,2-oxazolidin-4-yl)carbamate

  • Molecular FormulaC8H14N2O4
  • Average mass202.208 Da
  • Monoisotopic mass202.095352 Da
  • ChemSpider ID4395669

More details:

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

(3-Oxo-1,2-oxazolidin-4-yl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3-oxo-1,2-oxazolidin-4-yl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-oxo-1,2-oxazolidin-4-yl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3-oxo-4-isoxazolidinyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
128346-20-3 [RN]
359004-20-9 [RN]
AC1NQN4W
ACMC-20mst0
AGN-PC-0JXUF5
AGN-PC-0O0UTR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-564/15482050 [DBID]
MLS000702494 [DBID]
SMR000226979 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.491
    Molar Refractivity: 48.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.06
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.07
    ACD/LogD (pH 7.4): 0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.06
    Polar Surface Area: 77 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 165.8±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  2868
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5299e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.498E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -7.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5469
   Biowin2 (Non-Linear Model)     :   0.3597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1681
   Biowin6 (MITI Non-Linear Model):   0.0888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1826
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 7.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7118 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114
      Log Koc:  2.057 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.017E+006  hours   (1.257E+005 days)
    Half-Life from Model Lake : 3.291E+007  hours   (1.371E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00387         14.5         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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