ChemSpider 2D Image | (1R)-1-[(1S,2R,4S)-Bicyclo[2.2.1]hept-5-en-2-yl]-1-phenyl-3-(1-piperidinyl)-1-propanol | C21H29NO

(1R)-1-[(1S,2R,4S)-Bicyclo[2.2.1]hept-5-en-2-yl]-1-phenyl-3-(1-piperidinyl)-1-propanol

  • Molecular FormulaC21H29NO
  • Average mass311.461 Da
  • Monoisotopic mass311.224915 Da
  • ChemSpider ID9395709
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R)-1-[(1S,2R,4S)-Bicyclo[2.2.1]hept-5-en-2-yl]-1-phenyl-3-(1-piperidinyl)-1-propanol [German] [ACD/IUPAC Name]
(1R)-1-[(1S,2R,4S)-Bicyclo[2.2.1]hept-5-en-2-yl]-1-phenyl-3-(1-piperidinyl)-1-propanol [ACD/IUPAC Name]
(1R)-1-[(1S,2R,4S)-Bicyclo[2.2.1]hept-5-én-2-yl]-1-phényl-3-(1-pipéridinyl)-1-propanol [French] [ACD/IUPAC Name]
1-Piperidinepropanol, α-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-α-phenyl-, (αR)- [ACD/Index Name]
(1R)-1-[(1S,4S,6R)-6-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-(1-piperidyl)propan-1-ol
(1R)-1-[(1S,4S,6R)-6-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-piperidin-1-ylpropan-1-ol
(1R)-1-[(1S,4S,6R)-6-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-piperidin-1-yl-propan-1-ol
(1R)-1-[(1S,4S,6R)-6-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-piperidino-propan-1-ol
(1RS)-1-((1SR,2RS(β HYDROGEN),4SR)-BICYCLO(2.2.1)HEPT-5-EN-2-YL)-1-PHENYL-3-(PIPERIDIN-1-YL)PROPAN-1-OL, ENDO FORM-
UNII-B4KL6AO581

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 224.5±26.0 °C
Index of Refraction: 1.583
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.38
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 12.92
ACD/KOC (pH 7.4): 65.07
Polar Surface Area: 23 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 281.7±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) =  4.95
    Log Kow (Exper. database match) =  4.25
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    MP  (exp database):  114 deg C
    Subcooled liquid VP: 1.04E-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):  25.14
       log Kow used: 4.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.426 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 :   2.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (exp database)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0659  (months      )
   Biowin4 (Primary Survey Model) :   2.9618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0960
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6488
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.5180 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.2E+004
      Log Koc:  4.716 

 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 = 2.572 (BCF = 373.7)
       log Kow used: 4.25 (expkow database)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.235E+006  hours   (1.764E+005 days)
    Half-Life from Model Lake :  4.62E+007  hours   (1.925E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00408         0.703        1000       
   Water     9.12            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  5               1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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