ChemSpider 2D Image | 4-Biphenylyl 4-biphenylcarboxylate | C25H18O2

4-Biphenylyl 4-biphenylcarboxylate

  • Molecular FormulaC25H18O2
  • Average mass350.409 Da
  • Monoisotopic mass350.130676 Da
  • ChemSpider ID1674328

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, [1,1'-biphenyl]-4-yl ester [ACD/Index Name]
[1,1'-biphenyl]-4-yl [1,1'-biphenyl]-4-carboxylate
4-Biphénylcarboxylate de 4-biphénylyle [French] [ACD/IUPAC Name]
4-Biphenylyl 4-biphenylcarboxylate [ACD/IUPAC Name]
4-Biphenylyl-4-biphenylcarboxylat [German] [ACD/IUPAC Name]
(4-phenylphenyl) 4-phenylbenzoate
4-biphenylyl biphenyl-4-carboxylate
4-phenylphenyl 4-phenylbenzoate
Biphenyl-4-carboxylic acid biphenyl-4-yl ester
biphenyl-4-yl biphenyl-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_002502 [DBID]
ZINC02885493 [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: 534.8±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 225.9±24.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.99
    ACD/LogD (pH 5.5): 6.24
    ACD/BCF (pH 5.5): 32456.63
    ACD/KOC (pH 5.5): 58989.58
    ACD/LogD (pH 7.4): 6.24
    ACD/BCF (pH 7.4): 32456.63
    ACD/KOC (pH 7.4): 58989.58
    Polar Surface Area: 26 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 303.4±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.01501
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016185 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.246E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -5.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1613
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2734
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 12.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3506 E-12 cm3/molecule-sec
      Half-Life =     0.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.413E+006
      Log Koc:  6.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.777E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.236  days   
  Kb Half-Life at pH 7:     212.365  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.361 (BCF = 2.297e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+004  hours   (603.3 days)
    Half-Life from Model Lake : 1.581E+005  hours   (6588 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.139           20.8         1000       
   Water     2.34            900          1000       
   Soil      36.2            1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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