ChemSpider 2D Image | Phenyl(3,4,5-trimethoxyphenyl)methanol | C16H18O4

Phenyl(3,4,5-trimethoxyphenyl)methanol

  • Molecular FormulaC16H18O4
  • Average mass274.312 Da
  • Monoisotopic mass274.120514 Da
  • ChemSpider ID3902748

More details:

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

Benzenemethanol, 3,4,5-trimethoxy-α-phenyl- [ACD/Index Name]
Phenyl(3,4,5-trimethoxyphenyl)methanol [ACD/IUPAC Name]
Phenyl(3,4,5-trimethoxyphenyl)methanol [German] [ACD/IUPAC Name]
Phényl(3,4,5-triméthoxyphényl)méthanol [French] [ACD/IUPAC Name]
(3,4,5-trimethoxyphenyl)(phenyl)methanol
6590-62-1 [RN]
MFCD04967031 [MDL number]
phenyl-(3,4,5-trimethoxyphenyl)methanol
Phenyl-(3,4,5-trimethoxy-phenyl)-methanol
QA-9527

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 414.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 204.7±28.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.48
    ACD/KOC (pH 5.5): 447.78
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.48
    ACD/KOC (pH 7.4): 447.78
    Polar Surface Area: 48 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 239.1±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-008  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  709
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -9.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2995
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6919
   Biowin6 (MITI Non-Linear Model):   0.6771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8474
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4188 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  952.6
      Log Koc:  2.979 

 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 = 0.360 (BCF = 2.291)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.671E+008  hours   (1.113E+007 days)
    Half-Life from Model Lake : 2.914E+009  hours   (1.214E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       9.55e-005       1.23         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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