ChemSpider 2D Image | 1,2,3,6,7,7a-Hexahydro-5H-inden-5-one | C9H12O

1,2,3,6,7,7a-Hexahydro-5H-inden-5-one

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID244907

More details:






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

1,2,3,6,7,7a-Hexahydro-5H-inden-5-on [German] [ACD/IUPAC Name]
1,2,3,6,7,7a-Hexahydro-5H-inden-5-one [ACD/IUPAC Name]
1,2,3,6,7,7a-Hexahydro-5H-indén-5-one [French] [ACD/IUPAC Name]
5H-Inden-5-one, 1,2,3,6,7,7a-hexahydro- [ACD/Index Name]
1489-28-7 [RN]
14937-56-5 [RN]
5H-INDEN-5-ONE,1,2,3,6,7,7A-HEXAHYDRO-
MFCD24687895

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

NSC127545 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 252.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 94.3±9.0 °C
Index of Refraction: 1.514
Molar Refractivity: 39.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.46
ACD/KOC (pH 5.5): 235.50
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.46
ACD/KOC (pH 7.4): 235.50
Polar Surface Area: 17 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 130.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.192  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1146
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  381.79 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 :   2.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -2.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6895
   Biowin2 (Non-Linear Model)     :   0.6506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5420
   Biowin6 (MITI Non-Linear Model):   0.6246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1899
 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):  23.9 Pa (0.179 mm Hg)
  Log Koa (Koawin est  ): 5.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  3.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  2.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9744 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.459 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): 7.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.21
      Log Koc:  1.960 

 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 = 0.995 (BCF = 9.88)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.59  hours   (1.025 days)
    Half-Life from Model Lake :      366.1  hours   (15.26 days)

 Removal In Wastewater Treatment:
    Total removal:               4.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                1.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.225           1.64         1000       
   Water     29.2            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.131           3.24e+003    0          
     Persistence Time: 399 hr




                    

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