ChemSpider 2D Image | HP1149700 | C15H12O

HP1149700

  • Molecular FormulaC15H12O
  • Average mass208.255 Da
  • Monoisotopic mass208.088821 Da
  • ChemSpider ID13927

More details:

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

10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-on [German] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-one [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-one [French] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one
10,11-Dihydro-dibenzo[a,d]cyclohepten-5-one
1210-35-1 [RN]
214-912-3 [EINECS]
5H-Dibenzo[a,d]cyclohepten-5-one, 10,11-dihydro- [ACD/Index Name]
Amitriptyline Related Compound A
Dibenzocycloheptadienone
More...

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

8ETK71TH0H [DBID]
CCRIS 2780 [DBID]
D104981_ALDRICH [DBID]
NSC 49727 [DBID]
NSC49727 [DBID]
UNII:8ETK71TH0H [DBID]
UNII-8ETK71TH0H [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 158.3±20.1 °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: 4.45
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 472.58
ACD/KOC (pH 5.5): 2857.53
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 472.58
ACD/KOC (pH 7.4): 2857.53
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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00017  (Modified Grain method)
    MP  (exp database):  30 deg C
    Subcooled liquid VP: 0.000189 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):  0.4143
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.901
      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):  0.0252 Pa (0.000189 mm Hg)
  Log Koa (Koawin est  ): 8.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00428 
       Mackay model           :  0.00943 
       Octanol/air (Koa) model:  0.0154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1311 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3590
      Log Koc:  3.555 

 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 = 1.950 (BCF = 89.19)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      813.9  hours   (33.91 days)
    Half-Life from Model Lake :       9000  hours   (375 days)

 Removal In Wastewater Treatment:
    Total removal:              57.61  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.06  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.623           23.1         1000       
   Water     14.6            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement