ChemSpider 2D Image | 4'-(Benzyloxy)-3-biphenylcarboxylic acid | C20H16O3

4'-(Benzyloxy)-3-biphenylcarboxylic acid

  • Molecular FormulaC20H16O3
  • Average mass304.339 Da
  • Monoisotopic mass304.109955 Da
  • ChemSpider ID12929713

More details:






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

[1,1'-Biphenyl]-3-carboxylic acid, 4'-(phenylmethoxy)- [ACD/Index Name]
4'-(Benzyloxy)-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-(Benzyloxy)-3-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-(Benzyloxy)biphenyl-3-carboxylic acid
Acide 4'-(benzyloxy)-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
167627-37-4 [RN]
3-(4-benzyloxyphenyl)benzoic acid
3-(4-benzyloxyphenyl)benzoicacid
4-(benzyloxy)-[1,1-biphenyl]-3-carboxylic acid
4'-(Benzyloxy)[1,1'-biphenyl]-3-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 189.5±21.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 319.15
    ACD/KOC (pH 5.5): 881.04
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 9.40
    ACD/KOC (pH 7.4): 25.96
    Polar Surface Area: 47 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 252.0±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) =  5.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  474.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
        Subcooled liquid VP: 1.17E-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):  0.2685
           log Kow used: 5.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.024229 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 :   3.98E-011  atm-m3/mole
       Group Method:   3.79E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.714E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.43  (KowWin est)
      Log Kaw used:  -8.789  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.219
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0395
       Biowin2 (Non-Linear Model)     :   0.9943
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5784  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4984  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4300
       Biowin6 (MITI Non-Linear Model):   0.2581
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2499
     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):  1.56E-005 Pa (1.17E-007 mm Hg)
      Log Koa (Koawin est  ): 14.219
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.192 
           Octanol/air (Koa) model:  40.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.874 
           Mackay model           :  0.939 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.3490 E-12 cm3/molecule-sec
          Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.693 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.567E+004
          Log Koc:  4.195 
    
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.79E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.695E+007  hours   (1.123E+006 days)
        Half-Life from Model Lake :  2.94E+008  hours   (1.225E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              87.33  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.59  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       0.00208         9.39         1000       
       Water     5.85            900          1000       
       Soil      61.5            1.8e+003     1000       
       Sediment  32.7            8.1e+003     0          
         Persistence Time: 2.66e+003 hr
    
    
    
    
                        

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