ChemSpider 2D Image | NITRO-1H-IMIDAZOLE | C3H3N3O2

NITRO-1H-IMIDAZOLE

  • Molecular FormulaC3H3N3O2
  • Average mass113.075 Da
  • Monoisotopic mass113.022530 Da
  • ChemSpider ID10637918

More details:






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

1H-Imidazole, 1-nitro- [ACD/Index Name]
1-Nitro-1H-imidazol [German] [ACD/IUPAC Name]
1-Nitro-1H-imidazole [ACD/IUPAC Name]
1-Nitro-1H-imidazole [French] [ACD/IUPAC Name]
NITRO-1H-IMIDAZOLE
1235329-65-3 [RN]
1H-Imidazole, nitro-
36877-68-6 [RN]
MFCD00005185 [MDL number]
MFCD07787602
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 303.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.6±23.2 °C
Index of Refraction: 1.648
Molar Refractivity: 26.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.05
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.05
Polar Surface Area: 64 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 75.5±7.0 dyne/cm
Molar Volume: 72.8±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00533  (Modified Grain method)
    Subcooled liquid VP: 0.0126 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):  5.518e+004
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4338e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3887
   Biowin2 (Non-Linear Model)     :   0.2487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2128
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  1.68 Pa (0.0126 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-005 
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.21
      Log Koc:  1.050 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.332E+004  hours   (1805 days)
    Half-Life from Model Lake : 4.727E+005  hours   (1.97E+004 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       0.248           7.13         1000       
   Water     40.9            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0754          3.24e+003    0          
     Persistence Time: 493 hr




                    

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