ChemSpider 2D Image | 4,4'-Methylenebis(2,6-dimethoxyphenol) | C17H20O6

4,4'-Methylenebis(2,6-dimethoxyphenol)

  • Molecular FormulaC17H20O6
  • Average mass320.337 Da
  • Monoisotopic mass320.125977 Da
  • ChemSpider ID257064

More details:

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

4,4'-dihydroxy-3,5,3',5'-tetramethoxydiphenylmethane
4,4'-Methylenbis(2,6-dimethoxyphenol) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(2,6-dimethoxyphenol) [ACD/IUPAC Name]
4,4'-Méthylènebis(2,6-diméthoxyphénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-methylenebis[2,6-dimethoxy- [ACD/Index Name]
15640-40-1 [RN]
4, 4'-Dihydroxy-3,5,3',5'-tetramethoxydiphenylmethane
4,4/'-Methylenebis(2,6-dimethoxyphenol)
Phenol, 4,4'-methylenebis*2,6-dimethoxy-

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

NSC156573 [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: 491.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 251.3±27.3 °C
Index of Refraction: 1.571
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.77
ACD/KOC (pH 5.5): 215.54
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.63
ACD/KOC (pH 7.4): 213.02
Polar Surface Area: 77 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 261.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-008 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):  90.91
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-017  atm-m3/mole
   Group Method:   6.29E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -14.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4090
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6473
   Biowin6 (MITI Non-Linear Model):   0.4947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8878
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 16.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  2.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5324 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.596E+005
      Log Koc:  5.203 

 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 = 1.113 (BCF = 12.98)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.666E+009  hours   (6.942E+007 days)
    Half-Life from Model Lake : 1.817E+010  hours   (7.573E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.000294        1.25         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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