ChemSpider 2D Image | (4-Biphenylyloxy)acetic acid | C14H12O3

(4-Biphenylyloxy)acetic acid

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID230322

More details:






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

([1,1'-biphenyl]-4-yloxy)acetic acid
(4-Biphenylyloxy)acetic acid [ACD/IUPAC Name]
(4-Biphenylyloxy)essigsäure [German] [ACD/IUPAC Name]
(biphenyl-4-yloxy)acetic acid
Acetic acid, 2-([1,1'-biphenyl]-4-yloxy)- [ACD/Index Name]
Acide (4-biphénylyloxy)acétique [French] [ACD/IUPAC Name]
(1,1-biphenyl-4-yloxy)acetic acid
(1,1'-Biphenyl-4-yloxy)acetic acid
(Biphenyl-4-yloxy)-acetic acid
(Biphenyl-4-yloxy)aceticacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00179413 [DBID]
BIM-0035170.P001 [DBID]
CBMicro_035076 [DBID]
CCRIS 4693 [DBID]
NSC95738 [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: 409.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 158.2±17.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.74
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 189.9±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) =  3.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  390.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.21E-007  (Modified Grain method)
        Subcooled liquid VP: 1.39E-005 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):  176.6
           log Kow used: 3.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  64.08 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 :   1.29E-009  atm-m3/mole
       Group Method:   6.00E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.566E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.09  (KowWin est)
      Log Kaw used:  -7.278  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.368
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9716
       Biowin2 (Non-Linear Model)     :   0.9885
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0233  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9860  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5329
       Biowin6 (MITI Non-Linear Model):   0.4761
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5862
     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):  0.00185 Pa (1.39E-005 mm Hg)
      Log Koa (Koawin est  ): 10.368
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00162 
           Octanol/air (Koa) model:  0.00573 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0552 
           Mackay model           :  0.115 
           Octanol/air (Koa) model:  0.314 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.5428 E-12 cm3/molecule-sec
          Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.452 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  414.9
          Log Koc:  2.618 
    
     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: 3.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.857E+005  hours   (2.857E+004 days)
        Half-Life from Model Lake :  7.48E+006  hours   (3.117E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.53  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.40  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       0.0236          10.9         1000       
       Water     16.9            360          1000       
       Soil      82.7            720          1000       
       Sediment  0.335           3.24e+003    0          
         Persistence Time: 764 hr
    
    
    
    
                        

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