ChemSpider 2D Image | 1,1':4',1''-Terphenyl-4,4''-dicarboxylic acid | C20H14O4

1,1':4',1''-Terphenyl-4,4''-dicarboxylic acid

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID2615506

More details:

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

[1,1':4',1''-Terphenyl]-4,4''-dicarboxylic acid [ACD/Index Name]
1,1':4',1''-Terphenyl-4,4''-dicarbonsäure [German] [ACD/IUPAC Name]
1,1':4',1''-Terphenyl-4,4''-dicarboxylic acid [ACD/IUPAC Name]
Acide 1,1':4',1''-terphényl-4,4''-dicarboxylique [French] [ACD/IUPAC Name]
[1,1':4',1''-Terphenyl]-4,4''-dicarboxylicacid
[1,1';4',1'']Terphenyl-4,4''-dicarboxylic acid
[1,1`:4`,1``-terphenyl]-4,4``-dicarboxylic acid
[1,1’:4’,1’’-terphenyl]-4,4’’-dicarboxylic acid
[1??1??4??1-Terphenyl]-4??4-dicarboxylic Acid?
[13653-84-4] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.4±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 324.3±24.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 6.10
    ACD/KOC (pH 5.5): 22.16
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 245.1±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-009 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):  0.2945
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03941 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-014  atm-m3/mole
   Group Method:   2.45E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -12.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9497
   Biowin2 (Non-Linear Model)     :   0.9656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6177
   Biowin6 (MITI Non-Linear Model):   0.4176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2221
 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):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  8.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9684 E-12 cm3/molecule-sec
      Half-Life =     1.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.021E+005
      Log Koc:  5.009 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.264E+011  hours   (1.777E+010 days)
    Half-Life from Model Lake : 4.651E+012  hours   (1.938E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       1.12e-005       43           1000       
   Water     6.66            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

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