ChemSpider 2D Image | tert-Butyl N-(3-aminopropyl)-N-methylcarbamate | C9H20N2O2

tert-Butyl N-(3-aminopropyl)-N-methylcarbamate

  • Molecular FormulaC9H20N2O2
  • Average mass188.267 Da
  • Monoisotopic mass188.152481 Da
  • ChemSpider ID2037307

More details:

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

150349-36-3 [RN]
MFCD01631189 [MDL number]
N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester
tert-Butyl N-(3-aminopropyl)-N-methylcarbamate
(3-Amino-propyl)-methyl-carbamic acid tert-butyl ester
[150349-36-3] [RN]
144222-23-1 [RN]
3-(N-Boc-N-methylamino)propylamine
3-(N-tert-Butoxycarbonyl-N-methylamino)propylamine
Carbamic acid, (3-aminopropyl)methyl-, 1,1-dimethylethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      23-26-37-60 Alfa Aesar H66932
      36/37/38 Alfa Aesar H66932
      H315-H319-H335 Alfa Aesar H66932
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H66932
      Warning Alfa Aesar H66932

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

Density: 1.0±0.1 g/cm3
Boiling Point: 254.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 107.8±21.5 °C
Index of Refraction: 1.463
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 191.6±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0281  (Modified Grain method)
    Subcooled liquid VP: 0.0421 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):  4.47e+004
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79352 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]:  1.557E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -8.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.721
      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):  5.61 Pa (0.0421 mm Hg)
  Log Koa (Koawin est  ): 9.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  0.0936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9351 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.1
      Log Koc:  2.345 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.311E-012  L/mol-sec
  Kb Half-Life at pH 8: 6.634E+009  years  
  Kb Half-Life at pH 7: 6.634E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.254 (BCF = 1.794)
       log Kow used: 1.24 (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:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000995        5.59         1000       
   Water     37.5            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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