ChemSpider 2D Image | 1-tert-butyl-3-pyrrolidinamine | C8H18N2

1-tert-butyl-3-pyrrolidinamine

  • Molecular FormulaC8H18N2
  • Average mass142.242 Da
  • Monoisotopic mass142.147003 Da
  • ChemSpider ID19314456

More details:

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

1-(2-Methyl-2-propanyl)-3-pyrrolidinamin [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-3-pyrrolidinamine [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-3-pyrrolidinamine [French] [ACD/IUPAC Name]
1-(tert-Butyl)pyrrolidin-3-amine
1096325-48-2 [RN]
1-tert-butyl-3-pyrrolidinamine
1-tert-butyl-3-pyrrolidinylamine
3-Pyrrolidinamine, 1-(1,1-dimethylethyl)- [ACD/Index Name]
MFCD11640606 [MDL number]
1-tert-butylpyrrolidin-3-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 164.0±8.0 °C at 760 mmHg
    Vapour Pressure: 2.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.0±3.0 kJ/mol
    Flash Point: 54.8±13.6 °C
    Index of Refraction: 1.482
    Molar Refractivity: 43.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): -3.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 153.6±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.617  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.85e+005
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.381E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -6.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4445
   Biowin2 (Non-Linear Model)     :   0.1362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3779
   Biowin6 (MITI Non-Linear Model):   0.1587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9550
 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):  74.8 Pa (0.561 mm Hg)
  Log Koa (Koawin est  ): 6.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-008 
       Octanol/air (Koa) model:  1.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-006 
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  0.000134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5510 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  330.3
      Log Koc:  2.519 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+005  hours   (4260 days)
    Half-Life from Model Lake : 1.115E+006  hours   (4.648E+004 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       0.0615          2.15         1000       
   Water     47.9            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 799 hr

    Click to predict properties on the Chemicalize site


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