ChemSpider 2D Image | 3-METHYL-.GAMMA.-DECALACTONE, CIS- | C11H20O2

3-METHYL-γ-DECALACTONE, CIS-

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID96085

More details:






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

2(3H)-Furanone, 5-hexyldihydro-4-methyl- [ACD/Index Name]
266-847-5 [EINECS]
3-Methyl−4−decanolide
3-Methyl-γ-decalactone
3-METHYL-γ-DECALACTONE, CIS-
3-METHYL-γ-DECALACTONE, TRANS-
5-Hexyl-4-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-Hexyl-4-methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
5-Hexyl-4-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-Hexyl-4-methyldihydrofuran-2(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W5YC1G1F5D [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 110.1±15.9 °C
Index of Refraction: 1.441
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.67
ACD/KOC (pH 5.5): 1088.22
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.67
ACD/KOC (pH 7.4): 1088.22
Polar Surface Area: 26 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 199.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00276  (Modified Grain method)
    Subcooled liquid VP: 0.00287 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):  148.2
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.516E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8002
   Biowin6 (MITI Non-Linear Model):   0.8601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6199
 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):  0.383 Pa (0.00287 mm Hg)
  Log Koa (Koawin est  ): 4.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-006 
       Octanol/air (Koa) model:  7.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000283 
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  6.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2474 E-12 cm3/molecule-sec
      Half-Life =     0.873 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.2
      Log Koc:  2.631 

 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 = 1.598 (BCF = 39.65)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.343  hours
    Half-Life from Model Lake :      150.3  hours   (6.262 days)

 Removal In Wastewater Treatment:
    Total removal:              19.88  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.93  percent
    Total to Air:               14.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09            21           1000       
   Water     20.3            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.327           3.24e+003    0          
     Persistence Time: 376 hr




                    

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