ChemSpider 2D Image | 1-Hexyl-3-methyl-4-phenylpyrrolidine | C17H27N

1-Hexyl-3-methyl-4-phenylpyrrolidine

  • Molecular FormulaC17H27N
  • Average mass245.403 Da
  • Monoisotopic mass245.214355 Da
  • ChemSpider ID2999446

More details:

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

1-Hexyl-3-methyl-4-phenylpyrrolidin [German] [ACD/IUPAC Name]
1-Hexyl-3-methyl-4-phenylpyrrolidine [ACD/IUPAC Name]
1-Hexyl-3-méthyl-4-phénylpyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-hexyl-3-methyl-4-phenyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 334.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 141.3±18.9 °C
Index of Refraction: 1.502
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 10.75
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 8.40
ACD/KOC (pH 7.4): 27.62
Polar Surface Area: 3 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 267.6±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000449 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):  9.382
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-005  atm-m3/mole
   Group Method:   3.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -3.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7166
   Biowin2 (Non-Linear Model)     :   0.8207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2283
   Biowin6 (MITI Non-Linear Model):   0.1186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1266
 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):  0.0599 Pa (0.000449 mm Hg)
  Log Koa (Koawin est  ): 8.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-005 
       Octanol/air (Koa) model:  7.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.00399 
       Octanol/air (Koa) model:  0.00592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4649 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.603E+004
      Log Koc:  4.935 

 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 = 3.299 (BCF = 1990)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      260.7  hours   (10.86 days)
    Half-Life from Model Lake :       2975  hours   (124 days)

 Removal In Wastewater Treatment:
    Total removal:              82.89  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.15  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0743          2.46         1000       
   Water     9.94            900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  34.1            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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