ChemSpider 2D Image | (1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate | C14H24O3

(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate

  • Molecular FormulaC14H24O3
  • Average mass240.339 Da
  • Monoisotopic mass240.172546 Da
  • ChemSpider ID39229
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate [ACD/IUPAC Name]
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl-3-oxobutanoat [German] [ACD/IUPAC Name]
3-Oxobutanoate de (1S,2R,5S)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-oxo-, (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl 3-oxobutanoate
121054-20-4 [RN]
2-06-00-00048 [Beilstein]
59557-05-0 [RN]
BUTANOIC ACID 3-OXO- (1R 2S 5R)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER
BUTANOIC ACID, 3-OXO-, 5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER, (1R-(1-α,
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4679794 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 129.9±20.4 °C
Index of Refraction: 1.460
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 644.18
ACD/KOC (pH 5.5): 3566.89
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 643.69
ACD/KOC (pH 7.4): 3564.17
Polar Surface Area: 43 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 32.9±5.0 dyne/cm
Molar Volume: 243.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00198 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):  39.14
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.322E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -4.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8141
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5555
   Biowin6 (MITI Non-Linear Model):   0.4002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0838
 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):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 7.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  1.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6875 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.4
      Log Koc:  2.266 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.344E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.701  days   
  Kb Half-Life at pH 7:       1.635  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.856 (BCF = 71.73)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1364  hours   (56.85 days)
    Half-Life from Model Lake : 1.502E+004  hours   (625.6 days)

 Removal In Wastewater Treatment:
    Total removal:               9.57  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.38  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            13.7         1000       
   Water     24              360          1000       
   Soil      74.2            720          1000       
   Sediment  0.741           3.24e+003    0          
     Persistence Time: 486 hr




                    

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