ChemSpider 2D Image | 24AG2WW15W | C4H5N3O2

24AG2WW15W

  • Molecular FormulaC4H5N3O2
  • Average mass127.101 Da
  • Monoisotopic mass127.038177 Da
  • ChemSpider ID12236

More details:

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

1H-Imidazole, 2-methyl-4-nitro- [ACD/Index Name]
1H-Imidazole, 2-methyl-5-nitro-
207-136-1 [EINECS]
211-790-3 [EINECS]
24AG2WW15W
2-Methyl-4(5)-nitroimidazole
2-Methyl-4-nitro-1H-imidazol [German] [ACD/IUPAC Name]
2-Methyl-4-nitro-1H-imidazole [ACD/IUPAC Name]
2-Méthyl-4-nitro-1H-imidazole [French] [ACD/IUPAC Name]
2-Methyl-5-nitroimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NI5600000 [DBID]
NI7550000 [DBID]
696-23-1,88054-22-2 [DBID]
AIDS398397 [DBID]
AIDS-398397 [DBID]
BMS-790052 [DBID]
CCRIS 4693 [DBID]
L 581490 [DBID]
PubChem Substance ID 24848270 [DBID]
RP 8532 [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: 399.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 195.4±20.4 °C
Index of Refraction: 1.592
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.41
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.46
Polar Surface Area: 75 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 89.1±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-012  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  1e+006
       log Kow used: -1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0422e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.771E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -15.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7412
   Biowin2 (Non-Linear Model)     :   0.8540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.3798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0688
 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):  5.31E-008 Pa (3.98E-010 mm Hg)
  Log Koa (Koawin est  ): 13.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.5 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5710 E-12 cm3/molecule-sec
      Half-Life =     1.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.410 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    :  13
      Log Koc:  1.114 

 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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+014  hours   (6.109E+012 days)
    Half-Life from Model Lake : 1.599E+015  hours   (6.664E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.25e-007       26.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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