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ChemSpider 2D Image | 5,7-Dihydro-6H-dibenzo[a,c][7]annulen-6-one | C15H12O

5,7-Dihydro-6H-dibenzo[a,c][7]annulen-6-one

  • Molecular FormulaC15H12O
  • Average mass208.255 Da
  • Monoisotopic mass208.088821 Da
  • ChemSpider ID13712

More details:






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

5,7-Dihydro-6H-dibenzo(a,c)cyclohepten-6-one
5,7-Dihydro-6H-dibenzo[a,c][7]annulen-6-on [German] [ACD/IUPAC Name]
5,7-Dihydro-6H-dibenzo[a,c][7]annulen-6-one [ACD/IUPAC Name]
5,7-Dihydro-6H-dibenzo[a,c][7]annulén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo(a,c)cyclohepten-6-one, 5,7-dihydro-
6H-Dibenzo[a,c]cyclohepten-6-one, 5,7-dihydro- [ACD/Index Name]
1139-82-8 [RN]
5,7-dihydro-6H-dibenzo[a,c]cyclohepten-6-one
5,7-dihydrodibenzo[1,2-a:1',2'-d][7]annulen-6-one
6H-Dibenzo[a, 5,7-dihydro-
More...

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

AP-406/41885704 [DBID]
NCIOpen2_003556 [DBID]
NSC73051 [DBID]
ZINC04667598 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 179.1±20.6 °C
Index of Refraction: 1.618
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.66
ACD/KOC (pH 5.5): 1119.76
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.66
ACD/KOC (pH 7.4): 1119.76
Polar Surface Area: 17 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 180.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    Subcooled liquid VP: 8.71E-005 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):  5.919
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7646
   Biowin2 (Non-Linear Model)     :   0.6797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1647
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5628
 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):  0.0116 Pa (8.71E-005 mm Hg)
  Log Koa (Koawin est  ): 8.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  8.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00924 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.00639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6547 E-12 cm3/molecule-sec
      Half-Life =     1.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3517
      Log Koc:  3.546 

 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 = 1.749 (BCF = 56.11)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7479  hours   (311.6 days)
    Half-Life from Model Lake : 8.171E+004  hours   (3404 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.422           26.6         1000       
   Water     15.5            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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