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ChemSpider 2D Image | Dimethyl 4-hydroxy-4'-methoxy-2,3-biphenyldicarboxylate | C17H16O6

Dimethyl 4-hydroxy-4'-methoxy-2,3-biphenyldicarboxylate

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID652175

More details:

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

[1,1'-Biphenyl]-2,3-dicarboxylic acid, 4-hydroxy-4'-methoxy-, dimethyl ester [ACD/Index Name]
17113-34-7 [RN]
4-Hydroxy-4'-méthoxy-2,3-biphényldicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-hydroxy-4'-methoxy-2,3-biphenyldicarboxylate [ACD/IUPAC Name]
Dimethyl-4-hydroxy-4'-methoxy-2,3-biphenyldicarboxylat [German] [ACD/IUPAC Name]
2,3-dimethyl 4-hydroxy-4'-methoxy-[1,1'-biphenyl]-2,3-dicarboxylate
DIMETHYL 3-HYDROXY-6-(4-METHOXYPHENYL)BENZENE-1,2-DICARBOXYLATE
dimethyl 4-hydroxy-4'-methoxy-[1,1'-biphenyl]-2,3-dicarboxylate

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

BIM-0041971.P001 [DBID]
CBMicro_042211 [DBID]
EU-0077906 [DBID]
ZINC00188759 [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: 456.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 164.4±22.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 354.28
    ACD/KOC (pH 5.5): 2324.55
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 335.47
    ACD/KOC (pH 7.4): 2201.13
    Polar Surface Area: 82 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 252.9±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-008  (Modified Grain method)
    Subcooled liquid VP: 3.76E-007 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):  8.224
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.483 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 :   1.33E-010  atm-m3/mole
   Group Method:   4.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1930
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7788  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9661  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7686
   Biowin6 (MITI Non-Linear Model):   0.7061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6272
 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):  5.01E-005 Pa (3.76E-007 mm Hg)
  Log Koa (Koawin est  ): 12.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4591 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1683
      Log Koc:  3.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.089E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.265  days   
  Kb Half-Life at pH 7:       2.417  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.598 (BCF = 396.7)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.829E+006  hours   (3.262E+005 days)
    Half-Life from Model Lake : 8.541E+007  hours   (3.559E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.00802         13.9         1000       
   Water     15.3            360          1000       
   Soil      81.1            720          1000       
   Sediment  3.6             3.24e+003    0          
     Persistence Time: 806 hr

    Click to predict properties on the Chemicalize site


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