ChemSpider 2D Image | 2-Methoxy-6,7,8,9-Tetrahydro-Benzocyclohepten-5-One | C12H14O2

2-Methoxy-6,7,8,9-Tetrahydro-Benzocyclohepten-5-One

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID234509

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

2-Methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-on [German] [ACD/IUPAC Name]
2-Methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one [ACD/IUPAC Name]
2-Méthoxy-6,7,8,9-tétrahydro-5H-benzo[7]annulén-5-one [French] [ACD/IUPAC Name]
2-Methoxy-6,7,8,9-Tetrahydro-Benzocyclohepten-5-One
5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-2-methoxy- [ACD/Index Name]
6500-65-8 [RN]
MFCD07369971 [MDL number]
[6500-65-8] [RN]
2-methoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
2-Methoxy-6,7,8,9-tetrahydro-benzocyclohepten-5-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC105616 [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: 338.2±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 157.7±18.4 °C
    Index of Refraction: 1.537
    Molar Refractivity: 54.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.91
    ACD/KOC (pH 5.5): 871.26
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.91
    ACD/KOC (pH 7.4): 871.26
    Polar Surface Area: 26 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 174.5±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00049  (Modified Grain method)
    Subcooled liquid VP: 0.00159 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):  95.89
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-007  atm-m3/mole
   Group Method:   2.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -4.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.5385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2255
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 7.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  1.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4437 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.5
      Log Koc:  2.353 

 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 = 0.902 (BCF = 7.982)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      339.3  hours   (14.14 days)
    Half-Life from Model Lake :       3817  hours   (159 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.28  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           4.47         1000       
   Water     18.8            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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