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ChemSpider 2D Image | tert-Butyl (1-amino-2-methyl-1-oxopropan-2-yl)carbamate | C9H18N2O3

tert-Butyl (1-amino-2-methyl-1-oxopropan-2-yl)carbamate

  • Molecular FormulaC9H18N2O3
  • Average mass202.251 Da
  • Monoisotopic mass202.131744 Da
  • ChemSpider ID9462131

More details:

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

2-Methyl-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}alaninamid [German] [ACD/IUPAC Name]
2-Methyl-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}alaninamide [ACD/IUPAC Name]
2-Méthyl-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}alaninamide [French] [ACD/IUPAC Name]
73470-46-9 [RN]
Carbamic acid, N-(2-amino-1,1-dimethyl-2-oxoethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl (1-amino-2-methyl-1-oxopropan-2-yl)carbamate
(1-Carbamoyl-1-methyl-ethyl)-carbamic acid tert-butyl ester
AJ-111019
AK149419
AKOS011220988
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 348.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.6±23.2 °C
Index of Refraction: 1.465
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 60.84
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 60.80
Polar Surface Area: 81 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 190.3±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000378 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):  1424
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7314e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.345E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.5965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2271  (months      )
   Biowin4 (Primary Survey Model) :   3.6481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3309
   Biowin6 (MITI Non-Linear Model):   0.2473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7981
 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):  0.0504 Pa (0.000378 mm Hg)
  Log Koa (Koawin est  ): 7.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-005 
       Octanol/air (Koa) model:  5.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00215 
       Mackay model           :  0.00474 
       Octanol/air (Koa) model:  0.000432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2626 E-12 cm3/molecule-sec
      Half-Life =     1.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.35
      Log Koc:  1.877 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.841E+005  hours   (2.017E+004 days)
    Half-Life from Model Lake : 5.281E+006  hours   (2.201E+005 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       0.0197          41           1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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