ChemSpider 2D Image | 4-(4-Chlorophenyl)-1-[3-(7-methoxy-10,11-dihydro-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-yl)propyl]-4-piperidinol | C29H33ClN2O2

4-(4-Chlorophenyl)-1-[3-(7-methoxy-10,11-dihydro-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-yl)propyl]-4-piperidinol

  • Molecular FormulaC29H33ClN2O2
  • Average mass477.038 Da
  • Monoisotopic mass476.223053 Da
  • ChemSpider ID8088534

More details:

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

4-(4-Chlorophenyl)-1-[3-(7-methoxy-10,11-dihydro-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-yl)propyl]-4-piperidinol [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-[3-(7-méthoxy-10,11-dihydro-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-yl)propyl]-4-pipéridinol [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-1-[3-(7-methoxy-10,11-dihydro-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-yl)propyl]-4-piperidinol [German] [ACD/IUPAC Name]
4-Piperidinol, 4-(4-chlorophenyl)-1-[3-(10,11-dihydro-7-methoxy-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-yl)propyl]- [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: 619.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 328.7±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 137.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 4.85
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 86.11
ACD/KOC (pH 7.4): 387.11
Polar Surface Area: 46 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 400.2±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-015  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  0.02168
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22329 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 :   5.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.007E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -14.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0902
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9746  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4055  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3678
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9171
 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):  8.89E-011 Pa (6.67E-013 mm Hg)
  Log Koa (Koawin est  ): 21.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+004 
       Octanol/air (Koa) model:  8.53E+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 = 180.1701 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.767E+006
      Log Koc:  6.890 

 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 = 4.587 (BCF = 3.861e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.45E+013  hours   (1.021E+012 days)
    Half-Life from Model Lake : 2.672E+014  hours   (1.114E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.000107        1.42         1000       
   Water     0.687           4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45.6            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

Click to predict properties on the Chemicalize site


Advertisement