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

4'-(Benzyloxy)-4-biphenylcarboxylic acid

  • Molecular FormulaC20H16O3
  • Average mass304.339 Da
  • Monoisotopic mass304.109955 Da
  • ChemSpider ID12929712

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 4'-(phenylmethoxy)- [ACD/Index Name]
111153-16-3 [RN]
4'-(Benzyloxy)-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-(Benzyloxy)-4-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-(Benzyloxy)biphenyl-4-carboxylic acid
Acide 4'-(benzyloxy)-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
4-(4-Benzyloxyphenyl)benzoic acid
4'-(Benzyloxy)[1,1'-biphenyl]-4-carboxylic acid
4'-(Benzyloxy)-[1,1'-biphenyl]-4-carboxylic acid
MFCD06802253
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 503.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 183.2±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: 5.22
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 401.59
ACD/KOC (pH 5.5): 1120.53
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 10.36
ACD/KOC (pH 7.4): 28.92
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 =  27.6791 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.637 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         9.27         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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