ChemSpider 2D Image | hexaprofen | C15H20O2

hexaprofen

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID64754

More details:

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

2-(4-Cyclohexylphenyl)propanoic acid [ACD/IUPAC Name]
2-(4-Cyclohexylphenyl)propansäure [German] [ACD/IUPAC Name]
246-379-8 [EINECS]
24645-20-3 [RN]
4-Cyclohexyl-a-methylbenzeneacetic aAcid
Acide 2-(4-cyclohexylphényl)propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-cyclohexyl-α-methyl- [ACD/Index Name]
hexaprofen
HEXAPROFEN, (R)-
HEXAPROFEN, (S)-
More...

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

3490 [DBID]
H2F4OV65RN [DBID]
UNII:H2F4OV65RN [DBID]
BRN 2055137 [DBID]
BTS 13622 [DBID]
K885R81SWT [DBID]
L38ZYF859U [DBID]
UR 336 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 273.9±14.4 °C
Index of Refraction: 1.543
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 49.96
ACD/KOC (pH 5.5): 277.29
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.40
Polar Surface Area: 37 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 215.3±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-006  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  7.65
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.89 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 :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.788E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8190
   Biowin2 (Non-Linear Model)     :   0.8186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9007  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7611  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3145
   Biowin6 (MITI Non-Linear Model):   0.3017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2012
 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):  0.0102 Pa (7.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7093 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1669
      Log Koc:  3.223 

 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: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7564  hours   (315.2 days)
    Half-Life from Model Lake : 8.265E+004  hours   (3444 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.679           14.5         1000       
   Water     18.5            360          1000       
   Soil      70.8            720          1000       
   Sediment  10.1            3.24e+003    0          
     Persistence Time: 611 hr

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