ChemSpider 2D Image | (R)-4-(4-(Benzyloxy)phenyl)-1-(1-phenylethyl)-1,2,3,6-tetrahydropyridine | C26H27NO

(R)-4-(4-(Benzyloxy)phenyl)-1-(1-phenylethyl)-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC26H27NO
  • Average mass369.499 Da
  • Monoisotopic mass369.209259 Da
  • ChemSpider ID8083024

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-4-(4-(Benzyloxy)phenyl)-1-(1-phenylethyl)-1,2,3,6-tetrahydropyridine
257928-43-1 [RN]
4-[4-(Benzyloxy)phenyl]-1-[(1R)-1-phenylethyl]-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)phenyl]-1-[(1R)-1-phenylethyl]-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
4-[4-(Benzyloxy)phényl]-1-[(1R)-1-phényléthyl]-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,2,3,6-tetrahydro-1-[(1R)-1-phenylethyl]-4-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
[257928-43-1] [RN]
1,2,3,6-tetrahydro-1-[(1r)-1-phenylethyl]-4-[4-(phenylmethoxy)phenyl]pyridine
1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine
4-(4-BENZYLOXY-PHENYL)-1-(1-PHENYL-ETHYL)-1,2,3,6-TETRAHYDRO-PYRIDINE
More...
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [203066]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203066]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 146.6±32.4 °C
Index of Refraction: 1.611
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 41.92
ACD/KOC (pH 5.5): 112.15
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2110.76
ACD/KOC (pH 7.4): 5646.93
Polar Surface Area: 12 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 333.2±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-007 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):  0.06621
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -7.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.7998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1137  (months      )
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1614
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4478
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0139 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.741E+006
      Log Koc:  6.942 

 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 = 3.839e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+006  hours   (6.178E+004 days)
    Half-Life from Model Lake : 1.618E+007  hours   (6.74E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  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       0.00225         0.243        1000       
   Water     1.61            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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