ChemSpider 2D Image | MFCD00001148 | C15H10N2O4

MFCD00001148

  • Molecular FormulaC15H10N2O4
  • Average mass282.251 Da
  • Monoisotopic mass282.064056 Da
  • ChemSpider ID2858603

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

2-acetamido-3-nitro-9-fluorenone
Acetamide, N-(3-nitro-9-oxo-9H-fluoren-2-yl)- [ACD/Index Name]
MFCD00001148
N-(3-Nitro-9-oxo-9H-fluoren-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(3-Nitro-9-oxo-9H-fluoren-2-yl)acetamide [ACD/IUPAC Name]
N-(3-Nitro-9-oxo-9H-fluorén-2-yl)acétamide [French] [ACD/IUPAC Name]
13287-73-5 [RN]
4-14-00-00312 [Beilstein]
Acetamide, N-(3-nitro-9-oxo-2-fluorenyl)-
https://mcule.com/MCULE-2324046896
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS125082 [DBID]
AIDS-125082 [DBID]
BRN 2757567 [DBID]
NCIOpen2_002595 [DBID]
NSC 60826 [DBID]
NSC60826 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 592.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.717
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.17
ACD/KOC (pH 5.5): 744.40
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.17
ACD/KOC (pH 7.4): 744.40
Polar Surface Area: 92 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 189.8±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-008 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):  2.792
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.182E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -11.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.2193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0211
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9899
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  38.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8444 E-12 cm3/molecule-sec
      Half-Life =     3.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.1
      Log Koc:  2.466 

 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 = 0.485 (BCF = 3.055)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+010  hours   (6.126E+008 days)
    Half-Life from Model Lake : 1.604E+011  hours   (6.683E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       3.87e-005       90.2         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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