ChemSpider 2D Image | Bis(2,4-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methanol | C26H30O8

Bis(2,4-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methanol

  • Molecular FormulaC26H30O8
  • Average mass470.512 Da
  • Monoisotopic mass470.194061 Da
  • ChemSpider ID2034265

More details:

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

Benzenemethanol, α,α-bis(2,4-dimethoxyphenyl)-3,4,5-trimethoxy- [ACD/Index Name]
Bis(2,4-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methanol [ACD/IUPAC Name]
Bis(2,4-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methanol [German] [ACD/IUPAC Name]
Bis(2,4-diméthoxyphényl)(3,4,5-triméthoxyphényl)méthanol [French] [ACD/IUPAC Name]
155537-31-8 [RN]
AC1MBMSW
AGN-PC-0KKJ8B
AKOS004904073
bis(2,4-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methanol
bis(2,4-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)methanol (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03848439 [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: 634.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.8±31.5 °C
Index of Refraction: 1.555
Molar Refractivity: 127.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.94
ACD/KOC (pH 5.5): 2872.06
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 475.93
ACD/KOC (pH 7.4): 2871.99
Polar Surface Area: 85 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 398.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-014  (Modified Grain method)
    Subcooled liquid VP: 3.86E-012 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):  0.8993
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -15.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2630
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5404  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8152
   Biowin6 (MITI Non-Linear Model):   0.4249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4275
 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):  5.15E-010 Pa (3.86E-012 mm Hg)
  Log Koa (Koawin est  ): 20.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E+003 
       Octanol/air (Koa) model:  2.71E+007 
   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 = 205.9472 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  3.476E+006
      Log Koc:  6.541 

 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 = 2.545 (BCF = 350.9)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.538E+014  hours   (1.474E+013 days)
    Half-Life from Model Lake : 3.859E+015  hours   (1.608E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       2.16e-006       1.25         1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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