ChemSpider 2D Image | Dimethyl 3,3'-oxybis(6-hydroxybenzoate) | C16H14O7

Dimethyl 3,3'-oxybis(6-hydroxybenzoate)

  • Molecular FormulaC16H14O7
  • Average mass318.278 Da
  • Monoisotopic mass318.073944 Da
  • ChemSpider ID138847

More details:

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

3,3'-Oxybis(6-hydroxybenzoate) de diméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,3'-oxybis[6-hydroxy-, dimethyl ester [ACD/Index Name]
Dimethyl 3,3'-oxybis(6-hydroxybenzoate) [ACD/IUPAC Name]
Dimethyl-3,3'-oxybis(6-hydroxybenzoat) [German] [ACD/IUPAC Name]
159225-90-8 [RN]
Cylindol B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 451.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 164.1±22.2 °C
Index of Refraction: 1.604
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.36
ACD/KOC (pH 5.5): 2413.89
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 370.03
ACD/KOC (pH 7.4): 2392.35
Polar Surface Area: 102 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 232.7±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  1.15
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-011  atm-m3/mole
   Group Method:   4.88E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.827E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -8.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3079
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8309  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8265
   Biowin6 (MITI Non-Linear Model):   0.7839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7875
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.19E-006 Pa (4.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1298 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1542
      Log Koc:  3.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.678E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.954  days   
  Kb Half-Life at pH 7:     299.538  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.358 (BCF = 2282)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+007  hours   (5.187E+005 days)
    Half-Life from Model Lake : 1.358E+008  hours   (5.659E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.0255          11.6         1000       
   Water     11.1            360          1000       
   Soil      66.4            720          1000       
   Sediment  22.4            3.24e+003    0          
     Persistence Time: 966 hr

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