ChemSpider 2D Image | 4'-(Octyloxy)-4-biphenylcarboxylic acid | C21H26O3

4'-(Octyloxy)-4-biphenylcarboxylic acid

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID2081232

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 4'-(octyloxy)- [ACD/Index Name]
4'-(octyloxy)[1,1'-biphenyl]-4-carboxylic acid
4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
4'-(Octyloxy)-4-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-(Octyloxy)-4-biphenylcarboxylic acid [ACD/IUPAC Name]
59748-18-4 [RN]
Acide 4'-(octyloxy)-4-biphénylcarboxylique [French] [ACD/IUPAC Name]
4-(4-octoxyphenyl)benzoic acid
4-(4-octyloxyphenyl)benzoic acid
4'-(octyloxy)biphenyl-4-carboxylic acid
More...
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B22216
      36/37/38 Alfa Aesar B22216
      H315-H319-H335 Alfa Aesar B22216
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22216
      Warning Alfa Aesar B22216
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22216

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 165.8±20.3 °C
Index of Refraction: 1.544
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 10390.83
ACD/KOC (pH 5.5): 11562.94
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 265.90
ACD/KOC (pH 7.4): 295.89
Polar Surface Area: 47 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 306.8±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-007 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):  0.006626
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012321 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 :   3.58E-009  atm-m3/mole
   Group Method:   3.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -6.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0093
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8059  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7253
   Biowin6 (MITI Non-Linear Model):   0.7019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3009
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 13.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  24.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1336 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.829E+004
      Log Koc:  4.452 

 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: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.358E+004  hours   (1399 days)
    Half-Life from Model Lake : 3.665E+005  hours   (1.527E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.181           7.31         1000       
   Water     3.85            360          1000       
   Soil      32.5            720          1000       
   Sediment  63.5            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement