ChemSpider 2D Image | 3-(1,1-Diphenylethyl)pyridine | C19H17N

3-(1,1-Diphenylethyl)pyridine

  • Molecular FormulaC19H17N
  • Average mass259.345 Da
  • Monoisotopic mass259.136108 Da
  • ChemSpider ID3514749

More details:

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

3-(1,1-Diphenylethyl)pyridin [German] [ACD/IUPAC Name]
3-(1,1-Diphenylethyl)pyridine [ACD/IUPAC Name]
3-(1,1-Diphényléthyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-(1,1-diphenylethyl)- [ACD/Index Name]
323579-26-6 [RN]
MFCD03012227 [MDL number]

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

ZINC04051655 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 381.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 163.7±12.0 °C
    Index of Refraction: 1.594
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1213.55
    ACD/KOC (pH 5.5): 5148.31
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1637.07
    ACD/KOC (pH 7.4): 6945.06
    Polar Surface Area: 13 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 242.5±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-006  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  2.325
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3338 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-008  atm-m3/mole
   Group Method:   Incomplete
 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:  4.63  (KowWin est)
  Log Kaw used:  -5.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5418
   Biowin2 (Non-Linear Model)     :   0.3924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2438  (months      )
   Biowin4 (Primary Survey Model) :   3.3112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0901
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1637
 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):  0.00529 Pa (3.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000567 
       Octanol/air (Koa) model:  0.0038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0201 
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5740 E-12 cm3/molecule-sec
      Half-Life =     1.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.388E+005
      Log Koc:  5.142 

 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 = 2.866 (BCF = 735.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.401E+004  hours   (583.8 days)
    Half-Life from Model Lake :  1.53E+005  hours   (6375 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.176           26.8         1000       
   Water     8.78            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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