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ChemSpider 2D Image | 6-Methyl-7H-benzo[7]annulen-7-one | C12H10O

6-Methyl-7H-benzo[7]annulen-7-one

  • Molecular FormulaC12H10O
  • Average mass170.207 Da
  • Monoisotopic mass170.073166 Da
  • ChemSpider ID122007

More details:






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

6-Methyl-7H-benzo[7]annulen-7-on [German] [ACD/IUPAC Name]
6-Methyl-7H-benzo[7]annulen-7-one [ACD/IUPAC Name]
6-Méthyl-7H-benzo[7]annulén-7-one [French] [ACD/IUPAC Name]
7H-Benzocyclohepten-7-one, 6-methyl- [ACD/Index Name]
4900-73-6 [RN]
6-methyl-7H-benzo[a][7]annulen-7-one
6-methyl-7H-benzo[a][7]annulen-7-one (en)
6-methylbenzo[7]annulen-7-one
7H-Benzocyclohepten-7-one,6-methyl-
AC1L3COP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03847099 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 141.5±20.1 °C
Index of Refraction: 1.581
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.74
ACD/KOC (pH 5.5): 1646.38
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.74
ACD/KOC (pH 7.4): 1646.38
Polar Surface Area: 17 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 155.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00314 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):  247
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.407 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 :   1.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -5.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.5346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3753
   Biowin6 (MITI Non-Linear Model):   0.2750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2377
 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):  0.419 Pa (0.00314 mm Hg)
  Log Koa (Koawin est  ): 7.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  1.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000259 
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5545 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.947 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec
      Half-Life =     0.073 Days (at 7E11 mol/cm3)
      Half-Life =      1.746 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513
      Log Koc:  2.710 

 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 = 1.460 (BCF = 28.82)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3879  hours   (161.6 days)
    Half-Life from Model Lake : 4.242E+004  hours   (1768 days)

 Removal In Wastewater Treatment:
    Total removal:               4.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.136           1.35         1000       
   Water     25.8            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.3             3.24e+003    0          
     Persistence Time: 459 hr




                    

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