ChemSpider 2D Image | 2-(1-Methyl-5-nitro-1H-imidazol-2-yl)pyrimidine | C8H7N5O2

2-(1-Methyl-5-nitro-1H-imidazol-2-yl)pyrimidine

  • Molecular FormulaC8H7N5O2
  • Average mass205.173 Da
  • Monoisotopic mass205.059967 Da
  • ChemSpider ID171575

More details:

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

2-(1-Methyl-5-nitro-1H-imidazol-2-yl)pyrimidin [German] [ACD/IUPAC Name]
2-(1-Methyl-5-nitro-1H-imidazol-2-yl)pyrimidine [ACD/IUPAC Name]
2-(1-Méthyl-5-nitro-1H-imidazol-2-yl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-(1-methyl-5-nitro-1H-imidazol-2-yl)- [ACD/Index Name]
2-(1-Methyl-5-nitro-2-imidazolyl)pyrimidine
41711-14-2 [RN]
5-26-11-00379 [Beilstein]
Methyl-5-nitro-2-(2'-pyrimidyl)imidazole
Pyrimidine, 2-(1-methyl-5-nitro-2-imidazolyl)-

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

BRN 0917555 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 479.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±26.5 °C
Index of Refraction: 1.721
Molar Refractivity: 52.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 56.38
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 56.38
Polar Surface Area: 89 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 68.5±7.0 dyne/cm
Molar Volume: 133.8±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) =  -2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-014  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  1.157e+005
       log Kow used: -2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.005e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.142E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.07  (KowWin est)
  Log Kaw used:  -18.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.5202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0629
 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):  3.79E-010 Pa (2.84E-012 mm Hg)
  Log Koa (Koawin est  ): 16.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E+003 
       Octanol/air (Koa) model:  1.4E+004 
   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 =   6.0340 E-12 cm3/molecule-sec
      Half-Life =     1.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.271 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    :  55.46
      Log Koc:  1.744 

 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: -2.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.31E+017  hours   (9.624E+015 days)
    Half-Life from Model Lake :  2.52E+018  hours   (1.05E+017 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       2.56e-008       42.6         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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