ChemSpider 2D Image | DIHYDROISOJASMONE | C11H18O

DIHYDROISOJASMONE

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID60134

More details:

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

202-417-5 [EINECS]
2-Cyclopenten-1-one, 2-hexyl- [ACD/Index Name]
2-Hexyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
2-Hexyl-2-cyclopenten-1-one [ACD/IUPAC Name]
2-Hexyl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-hexylcyclopent-2-en-1-one
95-41-0 [RN]
DIHYDROISOJASMONE
MFCD00036481 [MDL number]
2-hexyl-1-cyclopent-2-enone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VSY2Y3L5M0 [DBID]
BRN 1931570 [DBID]
FEMA No. 3552 [DBID]
NSC 78462 [DBID]
NSC78462 [DBID]
UNII:VSY2Y3L5M0 [DBID]
UNII-VSY2Y3L5M0 [DBID]
ZINC01718848 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 255.8±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.3±3.0 kJ/mol
    Flash Point: 107.7±9.8 °C
    Index of Refraction: 1.474
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 300.99
    ACD/KOC (pH 5.5): 2068.96
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 300.99
    ACD/KOC (pH 7.4): 2068.96
    Polar Surface Area: 17 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 180.1±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0313  (Modified Grain method)
    BP  (exp database):  127 @ 30 mm Hg deg C
    Subcooled liquid VP: 0.0388 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):  43.35
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   7.92E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.8848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1076  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6284
   Biowin6 (MITI Non-Linear Model):   0.7734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1367
 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):  5.17 Pa (0.0388 mm Hg)
  Log Koa (Koawin est  ): 6.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-007 
       Octanol/air (Koa) model:  2.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-005 
       Mackay model           :  4.64E-005 
       Octanol/air (Koa) model:  2.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.7968 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 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): 3.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.7
      Log Koc:  2.482 

 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 = 2.158 (BCF = 143.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.85  hours
    Half-Life from Model Lake :      226.5  hours   (9.436 days)

 Removal In Wastewater Treatment:
    Total removal:              21.68  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                3.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.204           1.64         1000       
   Water     21.3            360          1000       
   Soil      77.1            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 444 hr

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