ChemSpider 2D Image | (3'-Methyl-4-biphenylyl)methanol | C14H14O

(3'-Methyl-4-biphenylyl)methanol

  • Molecular FormulaC14H14O
  • Average mass198.260 Da
  • Monoisotopic mass198.104462 Da
  • ChemSpider ID1163114

More details:

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

(3'-Methyl-4-biphenylyl)methanol [German] [ACD/IUPAC Name]
(3'-Methyl-4-biphenylyl)methanol [ACD/IUPAC Name]
(3'-Méthyl-4-biphénylyl)méthanol [French] [ACD/IUPAC Name]
(3'-Methylbiphenyl-4-yl)methanol
[1,1'-Biphenyl]-4-methanol, 3'-methyl- [ACD/Index Name]
(3`-methyl-[1,1`-biphenyl]-4-yl)methanol
(3-methyl-[1,1-biphenyl]-4-yl)methanol
(3'-Methyl[1,1'-biphenyl]-4-yl)methanol
(3'-Methyl-[1,1'-biphenyl]-4-yl)methanol
(3-methylbiphenyl-4-yl)-methanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 345.7±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 151.7±17.8 °C
    Index of Refraction: 1.587
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.53
    ACD/KOC (pH 5.5): 1100.05
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.53
    ACD/KOC (pH 7.4): 1100.05
    Polar Surface Area: 20 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 184.8±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-007  (Modified Grain method)
    Subcooled liquid VP: 4.76E-006 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):  185.2
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   3.97E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.8686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8461  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3349
   Biowin6 (MITI Non-Linear Model):   0.2592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1737
 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):  0.000635 Pa (4.76E-006 mm Hg)
  Log Koa (Koawin est  ): 9.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.000802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.0603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5149 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  958.2
      Log Koc:  2.981 

 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 = 1.258 (BCF = 18.11)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.077E+005  hours   (8653 days)
    Half-Life from Model Lake : 2.266E+006  hours   (9.44E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.076           15.5         1000       
   Water     16.7            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.595           3.24e+003    0          
     Persistence Time: 753 hr

    Click to predict properties on the Chemicalize site


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