ChemSpider 2D Image | 4-nitroindan-1-on | C9H7NO3

4-nitroindan-1-on

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID81770

More details:

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

1H-Inden-1-one, 2,3-dihydro-4-nitro- [ACD/Index Name]
24623-25-4 [RN]
246-367-2 [EINECS]
4-Nitro-1-indanon [German] [ACD/IUPAC Name]
4-Nitro-1-indanone [ACD/IUPAC Name]
4-Nitro-1-indanone [French] [ACD/IUPAC Name]
4-Nitro-2,3-dihydro-1H-inden-1-on
4-nitro-2,3-dihydro-1H-inden-1-one
4-nitroindan-1-on
4-Nitroindan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC225091 [DBID]
PubChem Substance ID 24884288 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 332.9±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 170.4±17.6 °C
    Index of Refraction: 1.629
    Molar Refractivity: 45.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.93
    ACD/KOC (pH 5.5): 240.97
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.93
    ACD/KOC (pH 7.4): 240.97
    Polar Surface Area: 63 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 126.9±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000182  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  524.4
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1040.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-008  atm-m3/mole
   Group Method:   1.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.090E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -6.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4197
   Biowin2 (Non-Linear Model)     :   0.1311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1039
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2980
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 8.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  2.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.00217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4347 E-12 cm3/molecule-sec
      Half-Life =     3.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.6
      Log Koc:  2.040 

 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 = -0.057 (BCF = 0.8774)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.336E+004  hours   (2640 days)
    Half-Life from Model Lake : 6.913E+005  hours   (2.88E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.116           74.7         1000       
   Water     24.8            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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