ChemSpider 2D Image | Cyclotene isovalerate | C11H16O3

Cyclotene isovalerate

  • Molecular FormulaC11H16O3
  • Average mass196.243 Da
  • Monoisotopic mass196.109940 Da
  • ChemSpider ID95906

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

268-419-3 [EINECS]
2-Methyl-5-oxo-1-cyclopenten-1-yl 3-methylbutanoate [ACD/IUPAC Name]
2-methyl-5-oxo-1-cyclopenten-1-yl isovalerate
2-Methyl-5-oxo-1-cyclopenten-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
2-Methyl-5-oxocyclopent-1-en-1-yl 3-methylbutanoate
3-Méthylbutanoate de 2-méthyl-5-oxo-1-cyclopentén-1-yle [French] [ACD/IUPAC Name]
68084-07-1 [RN]
Butanoic acid, 3-methyl-, 2-methyl-5-oxo-1-cyclopenten-1-yl ester [ACD/Index Name]
Cyclotene isovalerate
(2-methyl-5-oxo-1-cyclopentenyl) 3-methylbutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6TPI33095Q [DBID]
UNII:6TPI33095Q [DBID]
UNII-6TPI33095Q [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 136.7±25.2 °C
Index of Refraction: 1.475
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.94
ACD/KOC (pH 5.5): 307.05
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.94
ACD/KOC (pH 7.4): 307.05
Polar Surface Area: 43 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 185.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00271  (Modified Grain method)
    Subcooled liquid VP: 0.00613 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):  204
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  642.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.430E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -3.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8351
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6292
   Biowin6 (MITI Non-Linear Model):   0.7312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0026
 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):  0.817 Pa (0.00613 mm Hg)
  Log Koa (Koawin est  ): 6.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-006 
       Octanol/air (Koa) model:  3.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000133 
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  3.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0956 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.47
      Log Koc:  1.525 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.186E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.005  years  
  Kb Half-Life at pH 7:      10.048  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.419 (BCF = 26.26)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.11  hours   (3.921 days)
    Half-Life from Model Lake :       1144  hours   (47.67 days)

 Removal In Wastewater Treatment:
    Total removal:               4.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.92  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.163           1.47         1000       
   Water     26              360          1000       
   Soil      73.6            720          1000       
   Sediment  0.276           3.24e+003    0          
     Persistence Time: 444 hr




                    

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