ChemSpider 2D Image | 4,4'-Methylenebis[2-(hydroxymethyl)phenol] | C15H16O4

4,4'-Methylenebis[2-(hydroxymethyl)phenol]

  • Molecular FormulaC15H16O4
  • Average mass260.285 Da
  • Monoisotopic mass260.104858 Da
  • ChemSpider ID133089

More details:

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

4,4'-Dihydroxy-3,3'-(hydroxymethyl)diphenylmethane
3,3'-Methylenebis(6-hydroxybenzenemethanol)
4,4'-Methylenbis[2-(hydroxymethyl)phenol] [German] [ACD/IUPAC Name]
4,4'-Methylenebis[2-(hydroxymethyl)phenol] [ACD/IUPAC Name]
4,4'-Méthylènebis[2-(hydroxyméthyl)phénol] [French] [ACD/IUPAC Name]
Benzenemethanol, 3,3'-methylenebis[6-hydroxy- [ACD/Index Name]
2346-44-3 [RN]
4,4'-DH-3,3'-Dhmdm
4,4'-dihydroxy-3,3'-di-(hydroxymethyl)diphenylmethane
4,4'-Methylenebis(2-(hydroxymethyl)phenol)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 221.7±17.8 °C
Index of Refraction: 1.670
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.66
ACD/KOC (pH 5.5): 149.54
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.64
ACD/KOC (pH 7.4): 149.09
Polar Surface Area: 81 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 193.3±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-011  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  3217
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-018  atm-m3/mole
   Group Method:   1.09E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -15.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2274
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9818  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2707
   Biowin6 (MITI Non-Linear Model):   0.1602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5540
 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):  1.26E-007 Pa (9.45E-010 mm Hg)
  Log Koa (Koawin est  ): 17.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.8 
       Octanol/air (Koa) model:  3.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9670 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  276.6
      Log Koc:  2.442 

 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 = -0.098 (BCF = 0.7987)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+014  hours   (4.652E+012 days)
    Half-Life from Model Lake : 1.218E+015  hours   (5.075E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.1e-007        2.4          1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 667 hr

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