ChemSpider 2D Image | 3-Phenethylpyrrolidine | C12H17N

3-Phenethylpyrrolidine

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID3003442

More details:

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

3-(2-Phenylethyl)pyrrolidin [German] [ACD/IUPAC Name]
3-(2-Phenylethyl)pyrrolidine [ACD/IUPAC Name]
3-(2-Phényléthyl)pyrrolidine [French] [ACD/IUPAC Name]
3-Phenethylpyrrolidine
613676-70-3 [RN]
Pyrrolidine, 3-(2-phenylethyl)- [ACD/Index Name]
[2-(Pyrrolidin-3-yl)ethyl]benzene
[613676-70-3] [RN]
1932298-68-4 [RN]
1932499-53-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01862538 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 270.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 118.3±14.2 °C
    Index of Refraction: 1.520
    Molar Refractivity: 55.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.53
    Polar Surface Area: 12 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 183.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00231  (Modified Grain method)
    Subcooled liquid VP: 0.00544 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):  874.6
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  652.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-006  atm-m3/mole
   Group Method:   1.51E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.091E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -4.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0007
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3304
   Biowin6 (MITI Non-Linear Model):   0.2086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3380
 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):  0.725 Pa (0.00544 mm Hg)
  Log Koa (Koawin est  ): 7.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-006 
       Octanol/air (Koa) model:  6.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.000533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2973 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6374
      Log Koc:  3.804 

 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 = 1.852 (BCF = 71.05)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5135  hours   (213.9 days)
    Half-Life from Model Lake : 5.613E+004  hours   (2339 days)

 Removal In Wastewater Treatment:
    Total removal:               9.39  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.263           2.94         1000       
   Water     24.1            360          1000       
   Soil      75              720          1000       
   Sediment  0.729           3.24e+003    0          
     Persistence Time: 482 hr

    Click to predict properties on the Chemicalize site


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