ChemSpider 2D Image | (?R,1S,3S,4R)-?,4-dimethyl-2-oxo-3-(3-oxobutyl)cyclohexaneacetic acid | C14H22O4

(?R,1S,3S,4R)-?,4-dimethyl-2-oxo-3-(3-oxobutyl)cyclohexaneacetic acid

  • Molecular FormulaC14H22O4
  • Average mass254.322 Da
  • Monoisotopic mass254.151810 Da
  • ChemSpider ID10184536

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(?R,1S,3S,4R)-?,4-dimethyl-2-oxo-3-(3-oxobutyl)cyclohexaneacetic acid
(2R)-2-[(1S,3S,4R)-4-Methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propanoic acid [ACD/IUPAC Name]
(2R)-2-[(1S,3S,4R)-4-Methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propansäure [German] [ACD/IUPAC Name]
173427-03-7 [RN]
Acide (2R)-2-[(1S,3S,4R)-4-méthyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propanoïque [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α,4-dimethyl-2-oxo-3-(3-oxobutyl)-, (αR,1S,3S,4R)- [ACD/Index Name]
Dihydroartemisinin impurity F
α,4-DIMETHYL-2-OXO-3-(3-OXOBUTYL)CYCLOHEXANEACETIC ACID, (αR,1S,3S,4R)-

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

98Z8M20H81 [DBID]
UNII:98Z8M20H81 [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: 418.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 221.1±15.5 °C
Index of Refraction: 1.473
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.64
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 237.4±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-006  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  3061
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13650 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 :   1.05E-012  atm-m3/mole
   Group Method:   4.15E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7128
   Biowin2 (Non-Linear Model)     :   0.2962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8219  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4983
   Biowin6 (MITI Non-Linear Model):   0.2473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2352
 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):  0.00295 Pa (2.21E-005 mm Hg)
  Log Koa (Koawin est  ): 11.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0355 
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3010 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.25E+010  hours   (9.375E+008 days)
    Half-Life from Model Lake : 2.454E+011  hours   (1.023E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       9.1e-007        6.22         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 649 hr

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