ChemSpider 2D Image | Enterodiol | C18H22O4

Enterodiol

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID110294

More details:

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

1,4-Butanediol, 2,3-bis[(3-hydroxyphenyl)methyl]- [ACD/Index Name]
2,3-Bis(3-hydroxybenzyl)-1,4-butandiol [German] [ACD/IUPAC Name]
2,3-Bis(3-hydroxybenzyl)-1,4-butanediol [ACD/IUPAC Name]
2,3-Bis(3-hydroxybenzyl)-1,4-butanediol [French] [ACD/IUPAC Name]
3,3'-[2,3-Bis(hydroxymethyl)butane-1,4-diyl]diphenol
80226-00-2 [RN]
Enterodiol [Wiki]
MFCD00201089
(±)-Enterodiol
(±)-Enterodiol-13C3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8997364 [DBID]
45198_FLUKA [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 554.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 262.5±24.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.52
    ACD/KOC (pH 5.5): 281.22
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.43
    ACD/KOC (pH 7.4): 279.77
    Polar Surface Area: 81 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 241.6±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-012  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  107.4
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3192.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-017  atm-m3/mole
   Group Method:   2.13E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.743E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -14.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2620
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2152
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0237
 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):  2.79E-008 Pa (2.09E-010 mm Hg)
  Log Koa (Koawin est  ): 18.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  2.46E+005 
   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 = 183.7461 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1700
      Log Koc:  3.230 

 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 = 1.016 (BCF = 10.38)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.547E+013  hours   (1.478E+012 days)
    Half-Life from Model Lake :  3.87E+014  hours   (1.612E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.89e-006       1.4          1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.319           3.24e+003    0          
     Persistence Time: 776 hr

    Click to predict properties on the Chemicalize site


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