ChemSpider 2D Image | 3-{2-[(4-Biphenylylmethyl)amino]-1-hydroxyethyl}phenol | C21H21NO2

3-{2-[(4-Biphenylylmethyl)amino]-1-hydroxyethyl}phenol

  • Molecular FormulaC21H21NO2
  • Average mass319.397 Da
  • Monoisotopic mass319.157227 Da
  • ChemSpider ID2261642

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

3-{2-[(4-Biphenylylmethyl)amino]-1-hydroxyethyl}phenol [German] [ACD/IUPAC Name]
3-{2-[(4-Biphenylylmethyl)amino]-1-hydroxyethyl}phenol [ACD/IUPAC Name]
3-{2-[(4-Biphénylylméthyl)amino]-1-hydroxyéthyl}phénol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[([1,1'-biphenyl]-4-ylmethyl)amino]methyl]-3-hydroxy- [ACD/Index Name]
3-[(1R)-1-hydroxy-2-[(4-phenylphenyl)methylamino]ethyl]phenol
3-[1-hydroxy-2-[(4-phenylphenyl)methylamino]ethyl]phenol
3-{2-[([1,1'-biphenyl]-4-ylmethyl)amino]-1-hydroxyethyl}phenol
3-{2-[(biphenyl-4-ylmethyl)amino]-1-hydroxyethyl}phenol
3-{2-[(Biphenyl-4-ylmethyl)-amino]-1-hydroxy-ethyl}-phenol
775294-71-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42834501 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 551.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 171.1±20.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 1.10
    ACD/KOC (pH 5.5): 6.45
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 49.24
    ACD/KOC (pH 7.4): 289.24
    Polar Surface Area: 52 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 270.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.07E-010 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):  604.8
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  726.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -14.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1519
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1114
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2562
 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):  4.09E-008 Pa (3.07E-010 mm Hg)
  Log Koa (Koawin est  ): 18.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.3 
       Octanol/air (Koa) model:  2.6E+005 
   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 = 177.5840 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.224E+005
      Log Koc:  5.088 

 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 = 1.158 (BCF = 14.38)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+013  hours   (1.038E+012 days)
    Half-Life from Model Lake : 2.718E+014  hours   (1.132E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       2.92e-006       1.45         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.451           3.24e+003    0          
     Persistence Time: 780 hr

    Click to predict properties on the Chemicalize site


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