ChemSpider 2D Image | 3-Biphenylylacetic acid | C14H12O2

3-Biphenylylacetic acid

  • Molecular FormulaC14H12O2
  • Average mass212.244 Da
  • Monoisotopic mass212.083725 Da
  • ChemSpider ID29821

More details:

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

[1,1'-Biphenyl]-3-acetic acid [ACD/Index Name]
[1,1'-Biphenyl]-3-ylacetic acid
2-([1,1'-Biphenyl]-3-yl)acetic acid
23948-77-8 [RN]
3-Biphenylylacetic acid [ACD/IUPAC Name]
3-Biphenylylessigsäure [German] [ACD/IUPAC Name]
Acide 3-biphénylylacétique [French] [ACD/IUPAC Name]
Biphenyl-3-ylacetic acid
MFCD01740400 [MDL number]
(1,1'-Biphenyl)-3-acetic acid (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2415360 [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: 384.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 281.5±14.4 °C
Index of Refraction: 1.596
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 9.31
ACD/KOC (pH 5.5): 74.79
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.24
Polar Surface Area: 37 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 182.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-006  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  176.3
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.774 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 :   3.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.754E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -6.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9019
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0419  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2801
   Biowin6 (MITI Non-Linear Model):   0.1809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2604
 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):  0.00361 Pa (2.71E-005 mm Hg)
  Log Koa (Koawin est  ): 10.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00083 
       Octanol/air (Koa) model:  0.00274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0291 
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2263 E-12 cm3/molecule-sec
      Half-Life =     1.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989
      Log Koc:  2.995 

 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: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.509E+005  hours   (1.045E+004 days)
    Half-Life from Model Lake : 2.737E+006  hours   (1.14E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0592          25.1         1000       
   Water     16.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.402           3.24e+003    0          
     Persistence Time: 763 hr

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