ChemSpider 2D Image | 2-Methyl-2-propanyl [3-(benzylamino)propyl]carbamate | C15H24N2O2

2-Methyl-2-propanyl [3-(benzylamino)propyl]carbamate

  • Molecular FormulaC15H24N2O2
  • Average mass264.363 Da
  • Monoisotopic mass264.183777 Da
  • ChemSpider ID8420060

More details:

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

[3-(Benzylamino)propyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [3-(benzylamino)propyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[3-(benzylamino)propyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[3-[(phenylmethyl)amino]propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
90914-08-2 [RN]
atoms 19 bonds 19
Boc-Dap-Bzl HCl
MFCD25569757
N-[N-(tert-Butyloxycarbonyl)-3-aminopropyl]benzylamine
tert-Butyl (3-(benzylamino)propyl)carbamate
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 392.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.1±23.2 °C
    Index of Refraction: 1.508
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.46
    Polar Surface Area: 50 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 259.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  546
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.34 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 :   6.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -9.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7992
   Biowin2 (Non-Linear Model)     :   0.8100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1179
   Biowin6 (MITI Non-Linear Model):   0.0601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 12.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4463 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9922
      Log Koc:  3.997 

 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 = 1.612 (BCF = 40.94)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+008  hours   (6.074E+006 days)
    Half-Life from Model Lake :  1.59E+009  hours   (6.626E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       5.04e-005       2.56         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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