ChemSpider 2D Image | 5,6,8,9-Tetrahydrobenzocyclohepten-7-one | C11H12O

5,6,8,9-Tetrahydrobenzocyclohepten-7-one

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID10430614

More details:

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

37949-03-4 [RN]
5,6,8,9-Tetrahydro-7H-benzo[7]annulen-7-on [German] [ACD/IUPAC Name]
5,6,8,9-Tetrahydro-7H-benzo[7]annulen-7-one [ACD/IUPAC Name]
5,6,8,9-Tétrahydro-7H-benzo[7]annulén-7-one [French] [ACD/IUPAC Name]
5,6,8,9-TETRAHYDRO-7H-BENZO[A]CYCLOHEPTEN-7-ONE
5,6,8,9-Tetrahydrobenzocyclohepten-7-one
7H-Benzocyclohepten-7-one, 5,6,8,9-tetrahydro- [ACD/Index Name]
MFCD09867716 [MDL number]
[37949-03-4] [RN]
1092931-93-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 288.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 121.7±19.2 °C
Index of Refraction: 1.548
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.96
ACD/KOC (pH 5.5): 358.10
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.96
ACD/KOC (pH 7.4): 358.10
Polar Surface Area: 17 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 150.5±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00447  (Modified Grain method)
    Subcooled liquid VP: 0.0083 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):  610.6
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  580.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-006  atm-m3/mole
   Group Method:   1.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -3.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7874
   Biowin2 (Non-Linear Model)     :   0.8076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3142
   Biowin6 (MITI Non-Linear Model):   0.3631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4211
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11 Pa (0.0083 mm Hg)
  Log Koa (Koawin est  ): 6.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-006 
       Octanol/air (Koa) model:  5.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.79E-005 
       Mackay model           :  0.000217 
       Octanol/air (Koa) model:  4.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9113 E-12 cm3/molecule-sec
      Half-Life =     0.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.3
      Log Koc:  2.492 

 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 = 1.147 (BCF = 14.03)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4692  hours   (195.5 days)
    Half-Life from Model Lake : 5.129E+004  hours   (2137 days)

 Removal In Wastewater Treatment:
    Total removal:               2.85  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.474           17.2         1000       
   Water     21.9            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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