ChemSpider 2D Image | tert-butyl N-(2-{[(isopropylamino)carbonyl]amino}ethyl)carbamate | C11H23N3O3

tert-butyl N-(2-{[(isopropylamino)carbonyl]amino}ethyl)carbamate

  • Molecular FormulaC11H23N3O3
  • Average mass245.319 Da
  • Monoisotopic mass245.173935 Da
  • ChemSpider ID2074591

More details:

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

{2-[(Isopropylcarbamoyl)amino]éthyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {2-[(isopropylcarbamoyl)amino]ethyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{2-[(isopropylcarbamoyl)amino]ethyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[[[(1-methylethyl)amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl N-(2-{[(isopropylamino)carbonyl]amino}ethyl)carbamate

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

ZINC03078781 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.1±24.0 °C
Index of Refraction: 1.464
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 92.04
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.89
ACD/KOC (pH 7.4): 92.04
Polar Surface Area: 79 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 237.6±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-006  (Modified Grain method)
    Subcooled liquid VP: 9.77E-005 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):  2100
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37744 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5264
   Biowin2 (Non-Linear Model)     :   0.2335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0567
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0099
 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):  0.013 Pa (9.77E-005 mm Hg)
  Log Koa (Koawin est  ): 13.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  9.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00825 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8167 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.3
      Log Koc:  2.400 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.811E-006  L/mol-sec
  Kb Half-Life at pH 8:    2238.680  years  
  Kb Half-Life at pH 7: 2.239E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.272 (BCF = 1.869)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.044E+010  hours   (3.352E+009 days)
    Half-Life from Model Lake : 8.775E+011  hours   (3.656E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.41e-007       9.57         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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