ChemSpider 2D Image | 2-Methylpyrrolidine | C5H11N

2-Methylpyrrolidine

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID12462

More details:






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

212-144-3 [EINECS]
2-Methylpyrrolidin [German] [ACD/IUPAC Name]
2-Methylpyrrolidine [ACD/IUPAC Name]
2-Méthylpyrrolidine [French] [ACD/IUPAC Name]
765-38-8 [RN]
Pyrrolidine, 2-methyl- [ACD/Index Name]
R-2-methylpyrrolidine
(2S)-2-Methylpyrrolidine [ACD/IUPAC Name]
(pyrrolidin-2-yl)methyl
(R)-(-)-2-METHYLPYRROLIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00014491 [DBID]
478059_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 100.2±8.0 °C at 760 mmHg
    Vapour Pressure: 37.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.9±3.0 kJ/mol
    Flash Point: 0.5±16.5 °C
    Index of Refraction: 1.420
    Molar Refractivity: 26.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): -2.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 10.5±0.5 10-24cm3
    Surface Tension: 24.2±3.0 dyne/cm
    Molar Volume: 104.7±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) =  1.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  119.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -27.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  16.3  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.453e+005
           log Kow used: 1.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.9704e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.72E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.257E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.11  (KowWin est)
      Log Kaw used:  -3.153  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.263
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8608
       Biowin2 (Non-Linear Model)     :   0.9483
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0354  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7682  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5641
       Biowin6 (MITI Non-Linear Model):   0.5945
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6132
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  2.03E+003 Pa (15.2 mm Hg)
      Log Koa (Koawin est  ): 4.263
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.48E-009 
           Octanol/air (Koa) model:  4.5E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.35E-008 
           Mackay model           :  1.18E-007 
           Octanol/air (Koa) model:  3.6E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  86.0164 E-12 cm3/molecule-sec
          Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.492 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 8.59E-008 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  82.01
          Log Koc:  1.914 
    
     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 = 0.158 (BCF = 1.44)
           log Kow used: 1.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      32.35  hours   (1.348 days)
        Half-Life from Model Lake :      430.3  hours   (17.93 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.83  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.95  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.513           2.98         1000       
       Water     43.6            360          1000       
       Soil      55.8            720          1000       
       Sediment  0.0896          3.24e+003    0          
         Persistence Time: 327 hr
    
    
    
    
                        

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