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Search term: MF = 'C_{14}H_{24}O_{2}'

ChemSpider 2D Image | Japonilure | C14H24O2

Japonilure

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID4940605
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(5R)-5-[(1Z)-1-Decen-1-yl]dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(5R)-5-[(1Z)-1-Decen-1-yl]dihydro-2(3H)-furanone [ACD/IUPAC Name]
(5R)-5-[(1Z)-1-Décén-1-yl]dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(5R)-5-[(1Z)-Dec-1-en-1-yl]dihydrofuran-2(3H)-on
(5R)-5-[(1Z)-Dec-1-en-1-yl]dihydrofuran-2(3H)-one
2(3H)-Furanone, 5-[(1Z)-1-decen-1-yl]dihydro-, (5R)- [ACD/Index Name]
265-035-8 [EINECS]
64726-91-6 [RN]
Japonilure
S27IJL8RH3
More...

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

AI3-38648 [DBID]
Caswell No. 275AA [DBID]
EPA Pesticide Chemical Code 116501 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 340.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 141.3±22.2 °C
Index of Refraction: 1.512
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 797.67
ACD/KOC (pH 5.5): 4156.50
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 797.67
ACD/KOC (pH 7.4): 4156.50
Polar Surface Area: 26 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 227.7±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    BP  (exp database):  132 @ 0.1 mm Hg deg C
    Subcooled liquid VP: 0.000212 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):  6.719
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.986E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9234
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1419  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7990
   Biowin6 (MITI Non-Linear Model):   0.8723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4449
 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):  0.0283 Pa (0.000212 mm Hg)
  Log Koa (Koawin est  ): 5.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  8.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00382 
       Mackay model           :  0.00842 
       Octanol/air (Koa) model:  6.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5059 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.1059 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2990
      Log Koc:  3.476 

 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 = 1.624 (BCF = 42.05)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.00153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.102  hours
    Half-Life from Model Lake :      148.5  hours   (6.188 days)

 Removal In Wastewater Treatment:
    Total removal:              62.46  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    40.18  percent
    Total to Air:               21.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           1.35         1000       
   Water     15.6            360          1000       
   Soil      80.2            720          1000       
   Sediment  4.01            3.24e+003    0          
     Persistence Time: 418 hr




                    

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