ChemSpider 2D Image | 3-{4-[(4-Chlorophenyl)ethynyl]benzoyl}nonanoic acid | C24H25ClO3

3-{4-[(4-Chlorophenyl)ethynyl]benzoyl}nonanoic acid

  • Molecular FormulaC24H25ClO3
  • Average mass396.906 Da
  • Monoisotopic mass396.149231 Da
  • ChemSpider ID9814588

More details:

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

3-{4-[(4-Chlorophenyl)ethynyl]benzoyl}nonanoic acid [ACD/IUPAC Name]
3-{4-[(4-Chlorphenyl)ethinyl]benzoyl}nonansäure [German] [ACD/IUPAC Name]
Acide 3-{4-[(4-chlorophényl)éthynyl]benzoyl}nonanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-[2-(4-chlorophenyl)ethynyl]-β-hexyl-γ-oxo- [ACD/Index Name]
3-[4-(4-Chlorophenylethynyl)benzoyl]nonanoic acid 1j
CHEMBL199666

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 303.0±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 14680.71
ACD/KOC (pH 5.5): 16986.32
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 231.21
ACD/KOC (pH 7.4): 267.52
Polar Surface Area: 54 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 331.5±5.0 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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-011  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  0.008912
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011397 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 :   4.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.047E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -9.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5641
   Biowin2 (Non-Linear Model)     :   0.0685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7559  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1484
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9420
 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):  9.27E-007 Pa (6.95E-009 mm Hg)
  Log Koa (Koawin est  ): 16.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0806 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.912 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.274E+004
      Log Koc:  4.798 

 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: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.745E+008  hours   (1.144E+007 days)
    Half-Life from Model Lake : 2.994E+009  hours   (1.248E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00662         5.33         1000       
   Water     3.53            360          1000       
   Soil      41.1            720          1000       
   Sediment  55.4            3.24e+003    0          
     Persistence Time: 1.57e+003 hr

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