Found 1 result

Search term: MEEJEEVTIVAOJP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-2,2-diphenylpentanenitrile | C28H29ClN2O

5-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-2,2-diphenylpentanenitrile

  • Molecular FormulaC28H29ClN2O
  • Average mass444.996 Da
  • Monoisotopic mass444.196838 Da
  • ChemSpider ID8065371

More details:

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

193542-65-3 [RN]
1-Piperidinepentanenitrile, 4-(4-chlorophenyl)-4-hydroxy-α,α-diphenyl- [ACD/Index Name]
4-(4-chlorophenyl)-4-hydroxy-α,α-diphenyl-1-piperidinepentanenitrile
5-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-2,2-diphenylpentanenitrile
5-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-2,2-diphenylpentanenitrile [ACD/IUPAC Name]
5-[4-(4-Chlorophényl)-4-hydroxy-1-pipéridinyl]-2,2-diphénylpentanenitrile [French] [ACD/IUPAC Name]
5-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile
5-[4-(4-Chlorphenyl)-4-hydroxy-1-piperidinyl]-2,2-diphenylpentannitril [German] [ACD/IUPAC Name]
5-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidyl]-2,2-diphenyl-pentanenitrile
5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentanenitrile
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.3±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 129.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 11.88
ACD/KOC (pH 5.5): 37.64
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 576.95
ACD/KOC (pH 7.4): 1827.27
Polar Surface Area: 47 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 374.2±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-012 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):  0.0699
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16294 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 :   5.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.904E-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:  -13.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3433
   Biowin2 (Non-Linear Model)     :   0.0599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2918  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3901  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1413
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6112
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 19.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  1.1E+007 
   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 = 119.9862 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 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    :  1.906E+006
      Log Koc:  6.280 

 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 = 3.901 (BCF = 7967)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+012  hours   (9.878E+010 days)
    Half-Life from Model Lake : 2.586E+013  hours   (1.078E+012 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       0.000649        2.14         1000       
   Water     1.24            4.32e+003    1000       
   Soil      60.2            8.64e+003    1000       
   Sediment  38.5            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

Click to predict properties on the Chemicalize site


Advertisement