ChemSpider 2D Image | 4-(2,2-Diphenylethenyl)-1-(1-oxo-9-(3-pyridinyl)nonyl)piperidine | C33H40N2O

4-(2,2-Diphenylethenyl)-1-(1-oxo-9-(3-pyridinyl)nonyl)piperidine

  • Molecular FormulaC33H40N2O
  • Average mass480.684 Da
  • Monoisotopic mass480.314056 Da
  • ChemSpider ID114671

More details:

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

1-[4-(2,2-Diphenylvinyl)-1-piperidinyl]-9-(3-pyridinyl)-1-nonanon [German] [ACD/IUPAC Name]
1-[4-(2,2-Diphenylvinyl)-1-piperidinyl]-9-(3-pyridinyl)-1-nonanone [ACD/IUPAC Name]
1-[4-(2,2-Diphénylvinyl)-1-pipéridinyl]-9-(3-pyridinyl)-1-nonanone [French] [ACD/IUPAC Name]
1-Nonanone, 1-[4-(2,2-diphenylethenyl)-1-piperidinyl]-9-(3-pyridinyl)- [ACD/Index Name]
4-(2,2-Diphenylethenyl)-1-(1-oxo-9-(3-pyridinyl)nonyl)piperidine
Piperidine, 4-(2,2-diphenylethenyl)-1-(1-oxo-9-(3-pyridinyl)nonyl)-
1-[4-(2,2-Diphenylethenyl)piperidin-1-yl]-9-(pyridin-3-yl)nonan-1-one
1-[4-[2,2-di(phenyl)ethenyl]piperidin-1-yl]-9-pyridin-3-ylnonan-1-one
1-[4-[2,2-di(phenyl)ethenyl]piperidin-1-yl]-9-pyridin-3-yl-nonan-1-one
1-[4-[2,2-di(phenyl)vinyl]-1-piperidinyl]-9-(3-pyridyl)nonan-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 659.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.5±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 151.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 197175.63
ACD/KOC (pH 5.5): 172503.45
ACD/LogD (pH 7.4): 7.70
ACD/BCF (pH 7.4): 419016.38
ACD/KOC (pH 7.4): 366585.78
Polar Surface Area: 33 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 442.8±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) =  8.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    Subcooled liquid VP: 5.1E-011 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):  0.0019
       log Kow used: 8.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.294E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.20  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8851
   Biowin2 (Non-Linear Model)     :   0.8040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8377  (months      )
   Biowin4 (Primary Survey Model) :   3.2821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1220
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4444
 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):  6.8E-009 Pa (5.1E-011 mm Hg)
  Log Koa (Koawin est  ): 19.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  441 
       Octanol/air (Koa) model:  8.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2232 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.058E+009
      Log Koc:  9.024 

 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 = 1.671 (BCF = 46.9)
       log Kow used: 8.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+010  hours   (4.776E+008 days)
    Half-Life from Model Lake :  1.25E+011  hours   (5.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00131         0.154        1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

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