ChemSpider 2D Image | 1-Methyl-3-pyrrolidinamine | C5H12N2

1-Methyl-3-pyrrolidinamine

  • Molecular FormulaC5H12N2
  • Average mass100.162 Da
  • Monoisotopic mass100.100044 Da
  • ChemSpider ID10646285

More details:

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

13220-27-4 [RN]
1-Methyl-3-pyrrolidinamin [German] [ACD/IUPAC Name]
1-Methyl-3-pyrrolidinamine [ACD/IUPAC Name]
1-Méthyl-3-pyrrolidinamine [French] [ACD/IUPAC Name]
1-Methylpyrrolidin-3-amine
1-Methyl-pyrrolidin-3-ylamine
3-Pyrrolidinamine, 1-methyl- [ACD/Index Name]
(3R)-1-Methyl-3-pyrrolidinamine [ACD/IUPAC Name]
(3R)-1-Methylpyrrolidin-3-amine
(3S)-1-Methylpyrrolidin-3-amine
More...

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

CCRIS 4693 [DBID]
MFCD09971801 [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: 109.6±8.0 °C at 760 mmHg
    Vapour Pressure: 24.6±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.8±3.0 kJ/mol
    Flash Point: 22.4±13.6 °C
    Index of Refraction: 1.476
    Molar Refractivity: 30.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): -4.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 31.7±3.0 dyne/cm
    Molar Volume: 107.3±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.64 (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 :   2.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.194E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -6.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6484
   Biowin2 (Non-Linear Model)     :   0.6162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4346
   Biowin6 (MITI Non-Linear Model):   0.2910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4616
 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):  575 Pa (4.31 mm Hg)
  Log Koa (Koawin est  ): 6.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-009 
       Octanol/air (Koa) model:  4.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-007 
       Mackay model           :  4.18E-007 
       Octanol/air (Koa) model:  3.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3140 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.03E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.97
      Log Koc:  1.875 

 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: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.007E+005  hours   (8361 days)
    Half-Life from Model Lake : 2.189E+006  hours   (9.122E+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       0.0332          2.13         1000       
   Water     47.7            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 864 hr

    Click to predict properties on the Chemicalize site


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