ChemSpider 2D Image | 2-[2-(Hydroxymethyl)phenyl]-1-phenylethanol | C15H16O2

2-[2-(Hydroxymethyl)phenyl]-1-phenylethanol

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID231139

More details:

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

2-[2-(Hydroxymethyl)phenyl]-1-phenylethanol [ACD/IUPAC Name]
2-[2-(Hydroxymethyl)phenyl]-1-phenylethanol [German] [ACD/IUPAC Name]
2-[2-(Hydroxyméthyl)phényl]-1-phényléthanol [French] [ACD/IUPAC Name]
Benzeneethanol, 2-(hydroxymethyl)-α-phenyl- [ACD/Index Name]
38453-85-9 [RN]
38767-91-8 [RN]
Methyl 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate [ACD/IUPAC Name]

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

NSC97488 [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: 379.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 180.3±19.7 °C
Index of Refraction: 1.617
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.29
ACD/KOC (pH 5.5): 380.79
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.29
ACD/KOC (pH 7.4): 380.79
Polar Surface Area: 40 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 195.0±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-008  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  156.8
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  367.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.402E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -7.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1391
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9618  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3081
   Biowin6 (MITI Non-Linear Model):   0.2765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3649
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 10.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  0.00313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5783 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.7
      Log Koc:  2.003 

 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 = 0.721 (BCF = 5.262)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.411E+005  hours   (3.921E+004 days)
    Half-Life from Model Lake : 1.027E+007  hours   (4.278E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0643          10.9         1000       
   Water     18.3            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 731 hr

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