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ChemSpider 2D Image | 1-[(1R,4R)-5-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-(1-piperidinyl)-1-propanol | C21H29NO

1-[(1R,4R)-5-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-(1-piperidinyl)-1-propanol

  • Molecular FormulaC21H29NO
  • Average mass311.461 Da
  • Monoisotopic mass311.224915 Da
  • ChemSpider ID4470568
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

1-[(1R,4R)-5-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-(1-piperidinyl)-1-propanol
1-[(1R,4R)-Bicyclo[2.2.1]hept-5-en-2-yl]-1-phenyl-3-(1-piperidinyl)-1-propanol [German] [ACD/IUPAC Name]
1-[(1R,4R)-Bicyclo[2.2.1]hept-5-en-2-yl]-1-phenyl-3-(1-piperidinyl)-1-propanol [ACD/IUPAC Name]
1-[(1R,4R)-Bicyclo[2.2.1]hept-5-én-2-yl]-1-phényl-3-(1-pipéridinyl)-1-propanol [French] [ACD/IUPAC Name]
1-Piperidinepropanol, α-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-α-phenyl- [ACD/Index Name]
1-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1-phenyl-3-(piperidin-1-yl)propan-1-ol
514-65-8 [RN]
MFCD05662335 [MDL number]

    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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