ChemSpider 2D Image | TERT-BUTYL N-[(1S)-1-[METHOXY(METHYL)CARBAMOYL]PROPYL]CARBAMATE | C11H22N2O4

TERT-BUTYL N-[(1S)-1-[METHOXY(METHYL)CARBAMOYL]PROPYL]CARBAMATE

  • Molecular FormulaC11H22N2O4
  • Average mass246.303 Da
  • Monoisotopic mass246.157959 Da
  • ChemSpider ID8597458

  • 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]-1-oxo-2-butanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
160801-72-9 [RN]
2-Methyl-2-propanyl {(2S)-1-[methoxy(methyl)amino]-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(2S)-1-[methoxy(methyl)amino]-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[(methoxymethylamino)carbonyl]propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
TERT-BUTYL N-[(1S)-1-[METHOXY(METHYL)CARBAMOYL]PROPYL]CARBAMATE
(S)-2-(Boc-amino)-N-methoxy-N-methyl butyramide
(S)-2-(Boc-amino)-N-methoxy-N-methylbutyramide
(S)-tert-butyl (1-(methoxy(methyl)amino)-1-oxobutan-2-yl)carbamate
95%
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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.459
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.66
    ACD/KOC (pH 5.5): 104.65
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.66
    ACD/KOC (pH 7.4): 104.64
    Polar Surface Area: 68 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 233.6±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000488 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):  2613
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -7.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5259
   Biowin2 (Non-Linear Model)     :   0.2310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0047
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1154
 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):  0.0651 Pa (0.000488 mm Hg)
  Log Koa (Koawin est  ): 8.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-005 
       Octanol/air (Koa) model:  3.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.00273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0162 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  433.8
      Log Koc:  2.637 

 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 = 0.181 (BCF = 1.517)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.797E+005  hours   (1.582E+004 days)
    Half-Life from Model Lake : 4.142E+006  hours   (1.726E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0289          7.13         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement