ChemSpider 2D Image | 2-Benzylhydrylpyrrolidine | C17H19N

2-Benzylhydrylpyrrolidine

  • Molecular FormulaC17H19N
  • Average mass237.339 Da
  • Monoisotopic mass237.151749 Da
  • ChemSpider ID1256

More details:






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

2-(Diphenylmethyl)pyrrolidin [German] [ACD/IUPAC Name]
2-(Diphenylmethyl)pyrrolidine [ACD/IUPAC Name]
2-(Diphénylméthyl)pyrrolidine [French] [ACD/IUPAC Name]
2-Benzylhydrylpyrrolidine
2-DIPHENYLMETHYLPYRROLIDINE
Pyrrolidine, 2-(diphenylmethyl)- [ACD/Index Name]
(2S)-2-Benzhydrylpyrrolidine
(R)-(+)-2-(Diphenylmethyl)pyrrolidine
(R)-2-Benzhydrylpyrrolidine
(S)-(-)-2-(Diphenylmethyl)pyrrolidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 349.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 170.8±14.7 °C
Index of Refraction: 1.579
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.72
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 6.10
Polar Surface Area: 12 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 226.9±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 9.46E-005 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):  121.8
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0992
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1834
   Biowin6 (MITI Non-Linear Model):   0.0713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0935
 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):  0.0126 Pa (9.46E-005 mm Hg)
  Log Koa (Koawin est  ): 9.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.000467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00852 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7538 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.36E+005
      Log Koc:  5.134 

 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 = 2.335 (BCF = 216.1)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8055  hours   (335.6 days)
    Half-Life from Model Lake :   8.8E+004  hours   (3667 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0953          2.55         1000       
   Water     16.5            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  3.38            8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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