ChemSpider 2D Image | 1-boc-amino-3-methylamino-propane | C9H20N2O2

1-boc-amino-3-methylamino-propane

  • Molecular FormulaC9H20N2O2
  • Average mass188.267 Da
  • Monoisotopic mass188.152481 Da
  • ChemSpider ID9484955

More details:

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

[3-(Méthylamino)propyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-(Boc-amino)-3-(methylamino)propane
1-boc-amino-3-methylamino-propane
2-Methyl-2-propanyl [3-(methylamino)propyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[3-(methylamino)propyl]carbamat [German] [ACD/IUPAC Name]
442514-22-9 [RN]
Carbamic acid, N-[3-(methylamino)propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD06808586 [MDL number]
(3-Methylamino-propyl)-carbamic acid tert-butyl ester
[442514-22-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 280.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 123.3±22.6 °C
    Index of Refraction: 1.444
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): -1.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 30.5±3.0 dyne/cm
    Molar Volume: 198.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0232  (Modified Grain method)
    Subcooled liquid VP: 0.0378 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):  4.002e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7419e+005 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 :   8.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -8.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7074
   Biowin2 (Non-Linear Model)     :   0.6751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3593
   Biowin6 (MITI Non-Linear Model):   0.2670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4388
 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):  5.04 Pa (0.0378 mm Hg)
  Log Koa (Koawin est  ): 9.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-007 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-005 
       Mackay model           :  4.76E-005 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1799 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.7
      Log Koc:  2.392 

 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 = 0.297 (BCF = 1.982)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.93E+006  hours   (4.138E+005 days)
    Half-Life from Model Lake : 1.083E+008  hours   (4.514E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  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       0.000978        2.91         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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