ChemSpider 2D Image | 1-methyl-4-phenyl-5-nitrosoimidazole | C10H9N3O

1-methyl-4-phenyl-5-nitrosoimidazole

  • Molecular FormulaC10H9N3O
  • Average mass187.198 Da
  • Monoisotopic mass187.074554 Da
  • ChemSpider ID115581

More details:

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

111380-08-6 [RN]
1H-Imidazole, 1-methyl-5-nitroso-4-phenyl- [ACD/Index Name]
1-methyl-4-phenyl-5-nitrosoimidazole
1-Methyl-5-nitroso-4-phenyl-1H-imidazol [German] [ACD/IUPAC Name]
1-Methyl-5-nitroso-4-phenyl-1H-imidazole [ACD/IUPAC Name]
1-Méthyl-5-nitroso-4-phényl-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole,1-methyl-5-nitroso-4-phenyl-
1-METHYL-5-NITROSO-4-PHENYLIMIDAZOLE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL324927/
MFCD01721401

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

W4148P494J [DBID]
CCRIS 1486 [DBID]
UNII:W4148P494J [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 216.6±25.4 °C
Index of Refraction: 1.627
Molar Refractivity: 54.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.15
ACD/KOC (pH 5.5): 349.97
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.17
ACD/KOC (pH 7.4): 350.27
Polar Surface Area: 47 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 153.2±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  620.2
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.362E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -5.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7865
   Biowin2 (Non-Linear Model)     :   0.8956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2049
   Biowin6 (MITI Non-Linear Model):   0.1054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4021
 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):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 7.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  1.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9771 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.2
      Log Koc:  2.511 

 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 = 1.025 (BCF = 10.59)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+004  hours   (518.3 days)
    Half-Life from Model Lake : 1.358E+005  hours   (5659 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.631           15.1         1000       
   Water     24.5            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 559 hr

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