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ChemSpider 2D Image | 9-fluorenone oxime | C13H9NO

9-fluorenone oxime

  • Molecular FormulaC13H9NO
  • Average mass195.217 Da
  • Monoisotopic mass195.068420 Da
  • ChemSpider ID15683

More details:






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

2157-52-0 [RN]
9-fluorenone oxime
9-Fluorenone, oxime
9H-Fluoren-9-one, oxime [ACD/Index Name]
L B656 HYJ HUNQ [WLN]
MFCD00016356 [MDL number]
N-Hydroxy-9H-fluoren-9-imin [German] [ACD/IUPAC Name]
N-Hydroxy-9H-fluoren-9-imine [ACD/IUPAC Name]
N-Hydroxy-9H-fluorén-9-imine [French] [ACD/IUPAC Name]
[2157-52-0]
More...

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

A0026/0001235 [DBID]
AIDS018506 [DBID]
AIDS-018506 [DBID]
BRN 1871046 [DBID]
CBDivE_014646 [DBID]
CCRIS 4693 [DBID]
NSC 1988 [DBID]
NSC1988 [DBID]
ZINC00049755 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 252.2±9.6 °C
Index of Refraction: 1.664
Molar Refractivity: 58.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.49
ACD/KOC (pH 5.5): 1997.14
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.30
ACD/KOC (pH 7.4): 1995.80
Polar Surface Area: 33 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 158.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-008  (Modified Grain method)
    MP  (exp database):  195.5 deg C
    Subcooled liquid VP: 1.77E-006 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):  2.822
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6546
   Biowin2 (Non-Linear Model)     :   0.5589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1971
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 10.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.00259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1274 E-12 cm3/molecule-sec
      Half-Life =     1.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.683E+004
      Log Koc:  4.566 

 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 = 2.099 (BCF = 125.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.1E+004  hours   (3375 days)
    Half-Life from Model Lake : 8.837E+005  hours   (3.682E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.461           31.6         1000       
   Water     17.7            360          1000       
   Soil      80.8            720          1000       
   Sediment  1.05            3.24e+003    0          
     Persistence Time: 692 hr




                    

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