ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S)-1-[methoxy(methyl)amino]-4-(methylsulfonyl)-1-oxo-2-butanyl]carbamate | C12H24N2O6S

2-Methyl-2-propanyl [(2S)-1-[methoxy(methyl)amino]-4-(methylsulfonyl)-1-oxo-2-butanyl]carbamate

  • Molecular FormulaC12H24N2O6S
  • Average mass324.394 Da
  • Monoisotopic mass324.135498 Da
  • ChemSpider ID8194730

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-1-[Méthoxy(méthyl)amino]-4-(méthylsulfonyl)-1-oxo-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S)-1-[methoxy(methyl)amino]-4-(methylsulfonyl)-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-1-[methoxy(methyl)amino]-4-(methylsulfonyl)-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[(methoxymethylamino)carbonyl]-3-(methylsulfonyl)propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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: 1.485
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.73
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.72
Polar Surface Area: 110 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 271.1±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-008  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  2058
       log Kow used: -0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8473e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -11.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4887
   Biowin2 (Non-Linear Model)     :   0.0902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2235  (months      )
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1782
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0894
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 10.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  0.00475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7083 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.8
      Log Koc:  2.518 

 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: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.144E+009  hours   (2.143E+008 days)
    Half-Life from Model Lake : 5.612E+010  hours   (2.338E+009 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       3.35e-006       5.5          1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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