ChemSpider 2D Image | 1-Nitro-9H-carbazole | C12H8N2O2

1-Nitro-9H-carbazole

  • Molecular FormulaC12H8N2O2
  • Average mass212.204 Da
  • Monoisotopic mass212.058578 Da
  • ChemSpider ID87335

More details:

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

1-Nitro-9H-carbazol [German] [ACD/IUPAC Name]
1-Nitro-9H-carbazole [ACD/IUPAC Name]
1-Nitro-9H-carbazole [French] [ACD/IUPAC Name]
31438-22-9 [RN]
39925-48-9 [RN]
4-Nitro-9H-carbazole [ACD/IUPAC Name]
57905-76-7 [RN]
9H-Carbazole, 1-nitro- [ACD/Index Name]
9H-Carbazole,1(or 3)-nitro- (9CI)
1-nitrocarbazol
More...

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

BRN 0186218 [DBID]
CCRIS 4693 [DBID]
CCRIS 6499 [DBID]
NCIOpen2_005191 [DBID]
NSC 88018 [DBID]
NSC88018 [DBID]
ZINC02022154 [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: 448.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 225.1±21.2 °C
Index of Refraction: 1.795
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.89
ACD/KOC (pH 5.5): 2194.88
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 326.89
ACD/KOC (pH 7.4): 2194.88
Polar Surface Area: 62 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 147.8±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-014  (Modified Grain method)
    Subcooled liquid VP: 3.75E-012 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):  547.4
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.533E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -17.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6460
   Biowin2 (Non-Linear Model)     :   0.4953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1261
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2696
 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):  5E-010 Pa (3.75E-012 mm Hg)
  Log Koa (Koawin est  ): 18.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E+003 
       Octanol/air (Koa) model:  4.5E+005 
   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 =   8.5518 E-12 cm3/molecule-sec
      Half-Life =     1.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.693E+004
      Log Koc:  4.755 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.056E+015  hours   (3.774E+014 days)
    Half-Life from Model Lake :  9.88E+016  hours   (4.117E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.69e-007       30           1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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