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ChemSpider 2D Image | 4'-Ethyl-4-biphenylcarboxylic acid | C15H14O2

4'-Ethyl-4-biphenylcarboxylic acid

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID455168

More details:






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

[1,1'-Biphenyl]-4-carboxylic acid, 4'-ethyl- [ACD/Index Name]
4'-Ethyl-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-Ethyl-4-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-Ethylbiphenyl-4-carboxylic acid
5731-13-5 [RN]
Acide 4'-éthyl-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
MFCD00010210 [MDL number]
[5731-13-5]
4-​ethylbiphenyl-​4-​carboxylic acid
4-(4-ethylcyclohexyl)-1-cyclohexanecarboxylate
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20976]
    • Safety:

      20/21/22 Novochemy [NC-20976]
      20/21/36/37/39 Novochemy [NC-20976]
      26-37 Alfa Aesar L06396
      36/37/38 Alfa Aesar L06396
      GHS07; GHS09 Novochemy [NC-20976]
      H315-H319-H335 Alfa Aesar L06396
      H332; H403 Novochemy [NC-20976]
      IRRITANT Alfa Aesar L06396
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L06396
      P301+P310; P337+P313 Novochemy [NC-20976]
      R52/53 Novochemy [NC-20976]
      Warning Alfa Aesar L06396
      Warning Novochemy [NC-20976]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L06396
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 180.5±19.5 °C
Index of Refraction: 1.588
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 172.80
ACD/KOC (pH 5.5): 596.34
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 4.66
ACD/KOC (pH 7.4): 16.10
Polar Surface Area: 37 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 200.1±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.42E-005 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):  3.231
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90291 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 :   1.22E-008  atm-m3/mole
   Group Method:   6.00E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.662E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8714
   Biowin2 (Non-Linear Model)     :   0.9424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4264
   Biowin6 (MITI Non-Linear Model):   0.3305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1369
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0024 E-12 cm3/molecule-sec
      Half-Life =     1.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1713
      Log Koc:  3.234 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.468E+005  hours   (6116 days)
    Half-Life from Model Lake : 1.601E+006  hours   (6.673E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.04            36.6         1000       
   Water     9.67            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

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