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ChemSpider 2D Image | MFCD00021100 | C15H11NO

MFCD00021100

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID13322

More details:






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

1021-91-6 [RN]
213-820-0 [EINECS]
5H-Dibenzo(a,d)cyclohepten-5-one oxime
5H-DIBENZO(a,d)CYCLOHEPTEN-5-ONE, OXIME
5H-dibenzo[a,d]cyclohepten-5-one oxime|5H-DIBENZO(A,D)CYCLOHEPTEN-5-ONE OXIME
5H-Dibenzo[a,d]cyclohepten-5-one, oxime [ACD/Index Name]
MFCD00021100
N-Hydroxy-5H-dibenzo[a,d][7]annulen-5-imin [German] [ACD/IUPAC Name]
N-Hydroxy-5H-dibenzo[a,d][7]annulen-5-imine [ACD/IUPAC Name]
N-Hydroxy-5H-dibenzo[a,d][7]annulén-5-imine [French] [ACD/IUPAC Name]
More...

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

BRN 2050520 [DBID]
NCIOpen2_004677 [DBID]
NSC 83397 [DBID]
NSC83397 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 398.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 255.5±15.2 °C
Index of Refraction: 1.632
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.66
ACD/KOC (pH 5.5): 2307.97
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 350.55
ACD/KOC (pH 7.4): 2307.24
Polar Surface Area: 33 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 190.5±7.0 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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-008  (Modified Grain method)
    Subcooled liquid VP: 7.56E-007 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):  0.4572
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20499 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.833E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -6.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6422
   Biowin2 (Non-Linear Model)     :   0.4667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1320
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0744
 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):  0.000101 Pa (7.56E-007 mm Hg)
  Log Koa (Koawin est  ): 11.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.0501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4774 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.991 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+005
      Log Koc:  5.089 

 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 = 2.690 (BCF = 490)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.893E+005  hours   (1.206E+004 days)
    Half-Life from Model Lake : 3.157E+006  hours   (1.315E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0196          0.857        1000       
   Water     13.3            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  7.95            8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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