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ChemSpider 2D Image | [3'-(Benzyloxy)-4-biphenylyl]acetic acid | C21H18O3

[3'-(Benzyloxy)-4-biphenylyl]acetic acid

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID12950995

More details:

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

[1,1'-Biphenyl]-4-acetic acid, 3'-(phenylmethoxy)- [ACD/Index Name]
[3'-(Benzyloxy)-4-biphenylyl]acetic acid [ACD/IUPAC Name]
[3'-(Benzyloxy)-4-biphenylyl]essigsäure [German] [ACD/IUPAC Name]
Acide [3'-(benzyloxy)-4-biphénylyl]acétique [French] [ACD/IUPAC Name]
[3'-(Benzyloxy)[1,1'-biphenyl]-4-yl]acetic acid
2-(3'-(Benzyloxy)-[1,1'-biphenyl]-4-yl)acetic acid
4-[3-(BENZYLOXY)PHENYL]PHENYLACETIC ACID
4-[3-(Benzyloxy)phenyl]phenylaceticacid
893640-40-9 [RN]
MFCD08701623
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 512.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 183.4±20.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 139.76
    ACD/KOC (pH 5.5): 528.21
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 2.30
    ACD/KOC (pH 7.4): 8.68
    Polar Surface Area: 47 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 266.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-010  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  1.325
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09792 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 :   1.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9833
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7874  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1368
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0493
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  35.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6142 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.832E+004
      Log Koc:  4.452 

 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: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.449E+007  hours   (2.687E+006 days)
    Half-Life from Model Lake : 7.035E+008  hours   (2.931E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00205         4.88         1000       
   Water     8.28            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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