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ChemSpider 2D Image | 4-(4-pentylphenyl)benzoic acid | C18H20O2

4-(4-pentylphenyl)benzoic acid

  • Molecular FormulaC18H20O2
  • Average mass268.350 Da
  • Monoisotopic mass268.146332 Da
  • ChemSpider ID1554071

More details:






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

[1,1'-Biphenyl]-4-carboxylic acid, 4'-pentyl- [ACD/Index Name]
4-(4-pentylphenyl)benzoic acid
4'-pentyl[1,1'-biphenyl]-4-carboxylic acid
4'-Pentyl-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-Pentyl-4-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-Pentylbiphenyl-4-carboxylic acid
4'-Pentyl-biphenyl-4-carboxylic acid
59662-47-4 [RN]
Acide 4'-pentyl-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
MFCD00222813 [MDL number]
More...

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

BAS 00511643 [DBID]
CCRIS 4693 [DBID]
EU-0000039 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38012]
    • Safety:

      20/21/22 Novochemy [NC-38012]
      20/21/36/37/39 Novochemy [NC-38012]
      GHS07; GHS09 Novochemy [NC-38012]
      H332; H403 Novochemy [NC-38012]
      P332+P313; P305+P351+P338 Novochemy [NC-38012]
      R52/53 Novochemy [NC-38012]
      Warning Novochemy [NC-38012]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 425.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 199.0±20.3 °C
Index of Refraction: 1.564
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 2403.56
ACD/KOC (pH 5.5): 3926.89
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 64.82
ACD/KOC (pH 7.4): 105.91
Polar Surface Area: 37 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 249.6±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  0.1044
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026222 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 :   2.85E-008  atm-m3/mole
   Group Method:   1.69E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -5.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9175  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4495
   Biowin6 (MITI Non-Linear Model):   0.3470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1029
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1921 E-12 cm3/molecule-sec
      Half-Life =     0.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+004
      Log Koc:  4.031 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.675E+004  hours   (2365 days)
    Half-Life from Model Lake : 6.193E+005  hours   (2.58E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.174           22.9         1000       
   Water     5.6             360          1000       
   Soil      44.8            720          1000       
   Sediment  49.4            3.24e+003    0          
     Persistence Time: 1.28e+003 hr




                    

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