ChemSpider 2D Image | MFCD00093441 | C25H20O2

MFCD00093441

  • Molecular FormulaC25H20O2
  • Average mass352.425 Da
  • Monoisotopic mass352.146332 Da
  • ChemSpider ID3623930

More details:






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

(2-Phenoxyphenyl)(diphenyl)methanol [ACD/IUPAC Name]
(2-Phenoxyphenyl)(diphenyl)methanol [German] [ACD/IUPAC Name]
(2-Phénoxyphényl)(diphényl)méthanol [French] [ACD/IUPAC Name]
102893-93-6 [RN]
2-PHENOXYTRIPHENYLMETHANOL
Benzenemethanol, 2-phenoxy-α,α-diphenyl- [ACD/Index Name]
MFCD00093441
(2-Phenoxyphenyl)diphenylmethanol
https://mcule.com/MCULE-3448185485

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 503.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 225.4±21.0 °C
Index of Refraction: 1.633
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8039.46
ACD/KOC (pH 5.5): 21724.62
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8039.43
ACD/KOC (pH 7.4): 21724.53
Polar Surface Area: 29 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 300.9±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  0.3219
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -8.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9120
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2161  (months      )
   Biowin4 (Primary Survey Model) :   3.2776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0826
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4788
 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):  6.99E-008 Pa (5.24E-010 mm Hg)
  Log Koa (Koawin est  ): 14.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  77.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5547 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.335E+005
      Log Koc:  5.523 

 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 = 3.609 (BCF = 4069)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.546E+007  hours   (1.477E+006 days)
    Half-Life from Model Lake : 3.868E+008  hours   (1.612E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.0683          13.1         1000       
   Water     4.12            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 3.8e+003 hr




                    

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