ChemSpider 2D Image | 3-(2-Oxo-1-phenylcyclohexyl)propanoic acid | C15H18O3

3-(2-Oxo-1-phenylcyclohexyl)propanoic acid

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID173870

More details:






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

3-(2-Oxo-1-phenylcyclohexyl)propanoic acid [ACD/IUPAC Name]
3-(2-Oxo-1-phenylcyclohexyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(2-oxo-1-phénylcyclohexyl)propanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 2-oxo-1-phenyl- [ACD/Index Name]
2819-68-3 [RN]
2-Oxo-1-phenylcyclohexanepropionic acid
4-10-00-02889 [Beilstein]
Acido 2-fenilcicloessanon-2-β-propionico [Italian]
CYCLOHEXANEPROPANOICACID, 2-OXO-1-PHENYL-
Cyclohexanepropionic acid, 2-oxo-1-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2655544 [DBID]
NSC97795 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 230.9±23.3 °C
Index of Refraction: 1.544
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 4.13
ACD/KOC (pH 5.5): 51.47
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 214.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  182.9
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  483.22 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 :   5.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.4445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5647
   Biowin6 (MITI Non-Linear Model):   0.5468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3903
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3932 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.4
      Log Koc:  2.224 

 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: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+007  hours   (7.077E+005 days)
    Half-Life from Model Lake : 1.853E+008  hours   (7.72E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00103         12           1000       
   Water     17              360          1000       
   Soil      82.8            720          1000       
   Sediment  0.263           3.24e+003    0          
     Persistence Time: 773 hr




                    

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