ChemSpider 2D Image | 3',4'-Dimethoxy-3-biphenylcarboxylic acid | C15H14O4

3',4'-Dimethoxy-3-biphenylcarboxylic acid

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID2039168

More details:

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

[1,1'-Biphenyl]-3-carboxylic acid, 3',4'-dimethoxy- [ACD/Index Name]
3',4'-Dimethoxy-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
3',4'-Dimethoxy-3-biphenylcarboxylic acid [ACD/IUPAC Name]
3',4'-DIMETHOXYBIPHENYL-3-CARBOXYLIC ACID
676348-31-5 [RN]
Acide 3',4'-diméthoxy-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
[676348-31-5] [RN]
3-(3,4-dimethoxyphenyl)benzoate
3-(3,4-DIMETHOXYPHENYL)BENZOIC ACID
3,4-dimethoxy-[1,1-biphenyl]-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 434.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 163.6±20.8 °C
    Index of Refraction: 1.575
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 6.57
    ACD/KOC (pH 5.5): 53.68
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.64
    Polar Surface Area: 56 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 215.3±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 3.69E-006 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):  33.4
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6344 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-011  atm-m3/mole
   Group Method:   2.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -8.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0653
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7695
   Biowin6 (MITI Non-Linear Model):   0.7388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  0.000492 Pa (3.69E-006 mm Hg)
  Log Koa (Koawin est  ): 12.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0061 
       Octanol/air (Koa) model:  0.394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4180 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.1
      Log Koc:  2.452 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.937E+005  hours   (1.64E+004 days)
    Half-Life from Model Lake : 4.295E+006  hours   (1.79E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.021           7.25         1000       
   Water     12.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.539           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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