ChemSpider 2D Image | NS102 | C12H11N3O4

NS102

  • Molecular FormulaC12H11N3O4
  • Average mass261.233 Da
  • Monoisotopic mass261.074951 Da
  • ChemSpider ID4470628

More details:






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

136623-01-3 [RN]
2H-Benz[g]indol-2-one, 6,7,8,9-tetrahydro-3-(hydroxyamino)-6-nitro- [ACD/Index Name]
3-(Hydroxyamino)-6-nitro-6,7,8,9-tetrahydro-2H-benzo[g]indol-2-on
3-(Hydroxyamino)-6-nitro-6,7,8,9-tetrahydro-2H-benzo[g]indol-2-on [German] [ACD/IUPAC Name]
3-(Hydroxyamino)-6-nitro-6,7,8,9-tetrahydro-2H-benzo[g]indol-2-one [ACD/IUPAC Name]
3-(Hydroxyamino)-6-nitro-6,7,8,9-tétrahydro-2H-benzo[g]indol-2-one
3-(Hydroxyamino)-6-nitro-6,7,8,9-tétrahydro-2H-benzo[g]indol-2-one [French] [ACD/IUPAC Name]
NS102 [Wiki]
1H-Benz[g]indole-2,3-dione,6,7,8,9-tetrahydro-5-nitro-, 3-oxime
1H-Benz[g]indole-2,3-dione,6,7,8,9-tetrahydro-5-nitro-,3-oxime

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

Density: 1.7±0.1 g/cm3
Boiling Point: 574.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 300.9±32.9 °C
Index of Refraction: 1.795
Molar Refractivity: 63.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 42.23
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.63
Polar Surface Area: 108 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 81.5±7.0 dyne/cm
Molar Volume: 149.6±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-017  (Modified Grain method)
    Subcooled liquid VP: 7.87E-015 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):  2.978e+004
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6983.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -21.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.3284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0067
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0693
 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):  1.05E-012 Pa (7.87E-015 mm Hg)
  Log Koa (Koawin est  ): 21.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+006 
       Octanol/air (Koa) model:  4.46E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.8016 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.351 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+005
      Log Koc:  5.013 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+020  hours   (4.648E+018 days)
    Half-Life from Model Lake : 1.217E+021  hours   (5.07E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.5e-008        0.394        1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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