ChemSpider 2D Image | 4''-(Pentyloxy)-1,1':4',1''-terphenyl-4-carboxylic acid | C24H24O3

4''-(Pentyloxy)-1,1':4',1''-terphenyl-4-carboxylic acid

  • Molecular FormulaC24H24O3
  • Average mass360.446 Da
  • Monoisotopic mass360.172546 Da
  • ChemSpider ID7974752

More details:

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

[1,1':4',1''-Terphenyl]-4-carboxylic acid, 4''-(pentyloxy)- [ACD/Index Name]
158938-08-0 [RN]
4''-(Pentyloxy)-[1,1':4',1''-terphenyl]-4-carboxylic acid
4''-(Pentyloxy)-1,1':4',1''-terphenyl-4-carbonsäure [German] [ACD/IUPAC Name]
4''-(Pentyloxy)-1,1':4',1''-terphenyl-4-carboxylic acid [ACD/IUPAC Name]
Acide 4''-(pentyloxy)-1,1':4',1''-terphényl-4-carboxylique [French] [ACD/IUPAC Name]
[1,1:4,1-Terphenyl]-4-carboxylic acid,4-(pentyloxy)-
[1,1':4',1''-Terphenyl]-4-carboxylicacid,4''-(pentyloxy)-
[158938-08-0] [RN]
220115-71-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 557.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 192.6±21.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.35
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 6200.37
    ACD/KOC (pH 5.5): 7756.46
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 166.56
    ACD/KOC (pH 7.4): 208.36
    Polar Surface Area: 47 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 322.6±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  0.002336
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020961 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 :   1.17E-010  atm-m3/mole
   Group Method:   8.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.467E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5087
   Biowin6 (MITI Non-Linear Model):   0.2822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1588
 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):  4.59E-007 Pa (3.44E-009 mm Hg)
  Log Koa (Koawin est  ): 15.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54 
       Octanol/air (Koa) model:  1.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3144 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.703E+005
      Log Koc:  5.231 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.252E+006  hours   (5.216E+004 days)
    Half-Life from Model Lake : 1.366E+007  hours   (5.69E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0731          7.71         1000       
   Water     1.88            900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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