ChemSpider 2D Image | 4-(4-Chlorophenyl)-1-[(3E)-4-(3-propoxyphenyl)-4-(3-pyridinyl)-3-buten-1-yl]-4-piperidinol | C29H33ClN2O2

4-(4-Chlorophenyl)-1-[(3E)-4-(3-propoxyphenyl)-4-(3-pyridinyl)-3-buten-1-yl]-4-piperidinol

  • Molecular FormulaC29H33ClN2O2
  • Average mass477.038 Da
  • Monoisotopic mass476.223053 Da
  • ChemSpider ID8023579

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(4-Chlorophenyl)-1-[(3E)-4-(3-propoxyphenyl)-4-(3-pyridinyl)-3-buten-1-yl]-4-piperidinol [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-[(3E)-4-(3-propoxyphényl)-4-(3-pyridinyl)-3-butén-1-yl]-4-pipéridinol [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-1-[(3E)-4-(3-propoxyphenyl)-4-(3-pyridinyl)-3-buten-1-yl]-4-piperidinol [German] [ACD/IUPAC Name]
4-Piperidinol, 4-(4-chlorophenyl)-1-[(3E)-4-(3-propoxyphenyl)-4-(3-pyridinyl)-3-buten-1-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 344.0±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 139.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 77.66
ACD/KOC (pH 5.5): 170.43
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 4954.01
ACD/KOC (pH 7.4): 10871.76
Polar Surface Area: 46 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 408.7±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-015  (Modified Grain method)
    Subcooled liquid VP: 7.46E-013 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):  0.08018
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.161E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -14.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0738
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1991  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6111  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1746
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8305
 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):  9.95E-011 Pa (7.46E-013 mm Hg)
  Log Koa (Koawin est  ): 20.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+004 
       Octanol/air (Koa) model:  1.46E+008 
   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 = 227.6265 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 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    :  7.929E+006
      Log Koc:  6.899 

 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 = 3.903 (BCF = 8005)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+013  hours   (1.356E+012 days)
    Half-Life from Model Lake :  3.55E+014  hours   (1.479E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       7.5e-005        0.146        1000       
   Water     1.26            4.32e+003    1000       
   Soil      59.7            8.64e+003    1000       
   Sediment  39              3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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