ChemSpider 2D Image | 1-Biphenyl-4-yl-1-phenyl-5-pyrrolidin-1-yl-pent-3-yn-1-ol | C27H27NO

1-Biphenyl-4-yl-1-phenyl-5-pyrrolidin-1-yl-pent-3-yn-1-ol

  • Molecular FormulaC27H27NO
  • Average mass381.509 Da
  • Monoisotopic mass381.209259 Da
  • ChemSpider ID2398304

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

1-(4-Biphenylyl)-1-phenyl-5-(1-pyrrolidinyl)-3-pentin-1-ol [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-1-phenyl-5-(1-pyrrolidinyl)-3-pentyn-1-ol [ACD/IUPAC Name]
1-(4-Biphénylyl)-1-phényl-5-(1-pyrrolidinyl)-3-pentyn-1-ol [French] [ACD/IUPAC Name]
1-(biphenyl-4-yl)-1-phenyl-5-(pyrrolidin-1-yl)pent-3-yn-1-ol
1-Biphenyl-4-yl-1-phenyl-5-pyrrolidin-1-yl-pent-3-yn-1-ol
Benzenemethanol, α-[1,1'-biphenyl]-4-yl-α-[4-(1-pyrrolidinyl)-2-butyn-1-yl]- [ACD/Index Name]
(1R)-1-phenyl-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpent-3-yn-1-ol
1-[1,1'-biphenyl]-4-yl-1-phenyl-5-(1-pyrrolidinyl)-3-pentyn-1-ol
1-phenyl-1-(4-phenylphenyl)-5-(pyrrolidin-1-yl)pent-3-yn-1-ol
1-phenyl-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpent-3-yn-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-518/40848442 [DBID]
BAS 03200241 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 584.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 307.3±28.8 °C
    Index of Refraction: 1.615
    Molar Refractivity: 117.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 14.05
    ACD/KOC (pH 5.5): 41.51
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 666.96
    ACD/KOC (pH 7.4): 1970.88
    Polar Surface Area: 23 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 337.6±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 3.1E-011 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):  0.4876
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23722 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4329
   Biowin2 (Non-Linear Model)     :   0.0597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9332  (months      )
   Biowin4 (Primary Survey Model) :   2.8656  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9007
 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):  4.13E-009 Pa (3.1E-011 mm Hg)
  Log Koa (Koawin est  ): 17.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  726 
       Octanol/air (Koa) model:  3.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.6064 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.047E+006
      Log Koc:  6.311 

 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 = 3.736 (BCF = 5446)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+010  hours   (4.718E+008 days)
    Half-Life from Model Lake : 1.235E+011  hours   (5.147E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0081          1.94         1000       
   Water     3.36            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

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