ChemSpider 2D Image | 3,5-Dimethylphenyl 4-biphenylcarboxylate | C21H18O2

3,5-Dimethylphenyl 4-biphenylcarboxylate

  • Molecular FormulaC21H18O2
  • Average mass302.366 Da
  • Monoisotopic mass302.130676 Da
  • ChemSpider ID1038137

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 3,5-dimethylphenyl ester [ACD/Index Name]
3,5-Dimethylphenyl 4-biphenylcarboxylate [ACD/IUPAC Name]
3,5-Dimethylphenyl biphenyl-4-carboxylate
3,5-Dimethylphenyl-4-biphenylcarboxylat [German] [ACD/IUPAC Name]
4-Biphénylcarboxylate de 3,5-diméthylphényle [French] [ACD/IUPAC Name]
Biphenyl-4-carboxylic acid 3,5-dimethyl-phenyl ester
(3,5-Dimethylphenyl) 4-phenylbenzoate
3,5-dimethylphenyl [1,1'-biphenyl]-4-carboxylate
3,5-dimethylphenyl 4-phenylbenzoate
304673-85-6 [RN]

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

AG-690/11480323 [DBID]
BAS 00581457 [DBID]
ZINC01018089 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 436.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 184.8±20.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 11593.57
    ACD/KOC (pH 5.5): 28232.91
    ACD/LogD (pH 7.4): 5.65
    ACD/BCF (pH 7.4): 11593.57
    ACD/KOC (pH 7.4): 28232.91
    Polar Surface Area: 26 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 270.7±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-006 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):  0.1081
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -4.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0152
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.1543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6626
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 10.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.00397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4523 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.675E+005
      Log Koc:  5.224 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.752E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.146  days   
  Kb Half-Life at pH 7:     291.462  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.846 (BCF = 7010)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      850.2  hours   (35.42 days)
    Half-Life from Model Lake :       9421  hours   (392.5 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.17            12.6         1000       
   Water     4.37            900          1000       
   Soil      39.9            1.8e+003     1000       
   Sediment  55.5            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement