ChemSpider 2D Image | 1-BENZYL-4-(2-(DIPHENYLMETHOXY)ETHYL)PIPERIDINE | C27H31NO

1-BENZYL-4-(2-(DIPHENYLMETHOXY)ETHYL)PIPERIDINE

  • Molecular FormulaC27H31NO
  • Average mass385.541 Da
  • Monoisotopic mass385.240570 Da
  • ChemSpider ID8127716

More details:






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

174643-75-5 [RN]
1-BENZYL-4-(2-(DIPHENYLMETHOXY)ETHYL)PIPERIDINE
1-Benzyl-4-[2-(diphenylmethoxy)ethyl]piperidin [German] [ACD/IUPAC Name]
1-Benzyl-4-[2-(diphenylmethoxy)ethyl]piperidine [ACD/IUPAC Name]
1-Benzyl-4-[2-(diphénylméthoxy)éthyl]pipéridine [French] [ACD/IUPAC Name]
4-[2-(Diphenylmethoxy)ethyl]-1-(phenylmethyl)piperidine
Piperidine, 4-[2-(diphenylmethoxy)ethyl]-1-(phenylmethyl)- [ACD/Index Name]
4-(2-Benzhydryloxy-ethyl)-1-benzyl-piperidine
CHEMBL338733
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL338733/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 142.1±26.9 °C
Index of Refraction: 1.582
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 33.38
ACD/KOC (pH 5.5): 64.04
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 947.13
ACD/KOC (pH 7.4): 1817.09
Polar Surface Area: 12 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 360.8±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 7.35E-008 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):  0.08978
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.346E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -7.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3956
   Biowin2 (Non-Linear Model)     :   0.0617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1497  (months      )
   Biowin4 (Primary Survey Model) :   3.0084  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2702
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6358
 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):  9.8E-006 Pa (7.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  57.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4501 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.302E+006
      Log Koc:  6.634 

 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 = 4.376 (BCF = 2.378e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.811E+006  hours   (1.171E+005 days)
    Half-Life from Model Lake : 3.066E+007  hours   (1.278E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00832         1.84         1000       
   Water     1.66            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  59.2            1.3e+004     0          
     Persistence Time: 5.14e+003 hr




                    

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