ChemSpider 2D Image | (7R)-7-(3-Acetyl-6-hydroxy-2,4,5-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid | C24H29FO4

(7R)-7-(3-Acetyl-6-hydroxy-2,4,5-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid

  • Molecular FormulaC24H29FO4
  • Average mass400.483 Da
  • Monoisotopic mass400.204987 Da
  • ChemSpider ID8891317

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7R)-7-(3-Acetyl-6-hydroxy-2,4,5-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid [ACD/IUPAC Name]
(7R)-7-(3-Acetyl-6-hydroxy-2,4,5-trimethylphenyl)-7-(4-fluorphenyl)heptansäure [German] [ACD/IUPAC Name]
Acide (7R)-7-(3-acétyl-6-hydroxy-2,4,5-triméthylphényl)-7-(4-fluorophényl)heptanoïque [French] [ACD/IUPAC Name]
Benzeneheptanoic acid, 3-acetyl-ζ-(4-fluorophenyl)-6-hydroxy-2,4,5-trimethyl-, (ζR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.1±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1115.79
ACD/KOC (pH 5.5): 3116.44
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 17.04
ACD/KOC (pH 7.4): 47.60
Polar Surface Area: 75 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 346.2±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 5.82E-010 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):  0.09611
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46972 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.237E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -12.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1609
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0063  (months      )
   Biowin4 (Primary Survey Model) :   3.4123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2962
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8163
 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):  7.76E-008 Pa (5.82E-010 mm Hg)
  Log Koa (Koawin est  ): 19.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.7 
       Octanol/air (Koa) model:  3.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0700 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.587E+004
      Log Koc:  4.880 

 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: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.681E+011  hours   (1.117E+010 days)
    Half-Life from Model Lake : 2.925E+012  hours   (1.219E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       2.35e-005       1.22         1000       
   Water     1.69            1.44e+003    1000       
   Soil      45.6            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

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