ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S)-1-amino-4-methyl-2-pentanyl]carbamate | C11H24N2O2

2-Methyl-2-propanyl [(2S)-1-amino-4-methyl-2-pentanyl]carbamate

  • Molecular FormulaC11H24N2O2
  • Average mass216.320 Da
  • Monoisotopic mass216.183777 Da
  • ChemSpider ID8438255

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-1-Amino-4-méthyl-2-pentanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S)-1-amino-4-methyl-2-pentanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-1-amino-4-methyl-2-pentanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-(aminomethyl)-3-methylbutyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
115654-40-5 [RN]
1186663-67-1 [RN]
CARBAMIC ACID, [1-(AMINOMETHYL)-3-METHYLBUTYL]-, 1,1-DIMETHYLETHYLESTER, (S)-
MFCD09885894
N-[(1S)-1-(AMINOMETHYL)-3-METHYLBUTYL]-CARBAMIC ACID-1,1-DIMETHYLETHYL ESTER
tert-butyl N-[(2S)-1-amino-4-methylpentan-2-yl]carbamate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 309.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.8±23.2 °C
Index of Refraction: 1.457
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.15
Polar Surface Area: 64 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 226.9±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00446  (Modified Grain method)
    Subcooled liquid VP: 0.00939 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):  5291
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.399E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -8.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6940
   Biowin2 (Non-Linear Model)     :   0.5825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0016
 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):  1.25 Pa (0.00939 mm Hg)
  Log Koa (Koawin est  ): 10.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-006 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.65E-005 
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0324 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  861.2
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.960 (BCF = 9.113)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.99E+006  hours   (4.162E+005 days)
    Half-Life from Model Lake :  1.09E+008  hours   (4.541E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.000781        4.21         1000       
   Water     20.4            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0964          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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