ChemSpider 2D Image | 5-Nitroindole | C8H6N2O2

5-Nitroindole

  • Molecular FormulaC8H6N2O2
  • Average mass162.145 Da
  • Monoisotopic mass162.042923 Da
  • ChemSpider ID21124

More details:






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

5-Nitroindole
1H-Indole, 5-nitro- [ACD/Index Name]
228-153-0 [EINECS]
5-Nitro-1H-indol [German] [ACD/IUPAC Name]
5-Nitro-1H-indole [ACD/IUPAC Name]
5-Nitro-1H-indole [French] [ACD/IUPAC Name]
6146-52-7 [RN]
NSC 520594
O2BHX6EDBN
"INDOLE, 5-NITRO"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00005673 [DBID]
NM1168200 [DBID]
73415_FLUKA [DBID]
BR-45963 [DBID]
CCRIS 3255 [DBID]
CCRIS 4693 [DBID]
IN-0013 [DBID]
N17602_ALDRICH [DBID]
N-3000 [DBID]
NM 1168200 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 362.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 173.1±20.4 °C
Index of Refraction: 1.723
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.25
ACD/KOC (pH 5.5): 515.98
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.25
ACD/KOC (pH 7.4): 515.98
Polar Surface Area: 62 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 113.7±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-012  (Modified Grain method)
    Subcooled liquid VP: 5.67E-010 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):  1.261e+005
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1082.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -16.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6699
   Biowin2 (Non-Linear Model)     :   0.6664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8386  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2586
   Biowin6 (MITI Non-Linear Model):   0.2094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0788
 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):  7.56E-008 Pa (5.67E-010 mm Hg)
  Log Koa (Koawin est  ): 16.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.7 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9246 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.734E+014  hours   (3.222E+013 days)
    Half-Life from Model Lake : 8.437E+015  hours   (3.515E+014 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       4.81e-008       7.8          1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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