ChemSpider 2D Image | 4-(diphenylmethoxymethyl)-1-(3-(4-methoxyphenyl)propyl)piperidine | C29H35NO2

4-(diphenylmethoxymethyl)-1-(3-(4-methoxyphenyl)propyl)piperidine

  • Molecular FormulaC29H35NO2
  • Average mass429.594 Da
  • Monoisotopic mass429.266785 Da
  • ChemSpider ID571088

More details:






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

4-(diphenylmethoxymethyl)-1-(3-(4-methoxyphenyl)propyl)piperidine
4-[(Diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]piperidin [German] [ACD/IUPAC Name]
4-[(Diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]piperidine [ACD/IUPAC Name]
4-[(Diphénylméthoxy)méthyl]-1-[3-(4-méthoxyphényl)propyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-[(diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]- [ACD/Index Name]
136647-02-4 [RN]
4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine
4-Benzhydryloxymethyl-1-[3-(4-methoxy-phenyl)-propyl]-piperidine
CHEMBL9653
UK-78282

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

UK 78282 [DBID]
C13848 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 549.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 155.9±17.3 °C
Index of Refraction: 1.564
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 82.01
ACD/KOC (pH 5.5): 113.79
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 1268.90
ACD/KOC (pH 7.4): 1760.56
Polar Surface Area: 22 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 404.8±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-011  (Modified Grain method)
    Subcooled liquid VP: 9.44E-009 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):  0.01552
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.837E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -8.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4332
   Biowin2 (Non-Linear Model)     :   0.0894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8974  (months      )
   Biowin4 (Primary Survey Model) :   2.9485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1645
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7486
 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):  1.26E-006 Pa (9.44E-009 mm Hg)
  Log Koa (Koawin est  ): 16.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  2.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.8346 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.648E+006
      Log Koc:  6.752 

 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 = 4.584 (BCF = 3.841e+004)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.78E+007  hours   (1.575E+006 days)
    Half-Life from Model Lake : 4.124E+008  hours   (1.718E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00581         1.52         1000       
   Water     1.35            1.44e+003    1000       
   Soil      38.1            2.88e+003    1000       
   Sediment  60.6            1.3e+004     0          
     Persistence Time: 5.46e+003 hr




                    

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