ChemSpider 2D Image | 2-[(5,6-Dimethyl-1H-benzimidazol-2-yl)amino]-6-methyl-4(1H)-pyrimidinone | C14H15N5O

2-[(5,6-Dimethyl-1H-benzimidazol-2-yl)amino]-6-methyl-4(1H)-pyrimidinone

  • Molecular FormulaC14H15N5O
  • Average mass269.302 Da
  • Monoisotopic mass269.127655 Da
  • ChemSpider ID229066

More details:

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

2-[(5,6-Dimethyl-1H-benzimidazol-2-yl)amino]-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(5,6-Dimethyl-1H-benzimidazol-2-yl)amino]-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(5,6-Diméthyl-1H-benzimidazol-2-yl)amino]-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-6-methyl- [ACD/Index Name]
2-((5,6-Dimethyl-1H-benzo[d]imidazol-2-yl)amino)-6-methylpyrimidin-4-ol
2-(5,6-DIMETHYL-2-BENZIMIDAZOLYLAMINO)-6-METHYL-4-PYRIMIDINOL
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)amino]-6-methyl-1H-pyrimidin-4-one
2-[(5,6-dimethyl-1h-benzimidazol-2-yl)amino]-6-methylpyrimidin-4(1h)-one
4(3H)-PYRIMIDINONE,2-[(5,6-DIMETHYL-1H-BENZIMIDAZOL-2-YL)AMINO]-6-METHYL-
42389-41-3 [RN]

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

NSC92808 [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: 540.4±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.6±30.9 °C
Index of Refraction: 1.716
Molar Refractivity: 75.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 81.93
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.75
ACD/KOC (pH 7.4): 223.92
Polar Surface Area: 82 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 190.7±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-014  (Modified Grain method)
    Subcooled liquid VP: 2.76E-011 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):  1344
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -15.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4949
   Biowin2 (Non-Linear Model)     :   0.1725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1408
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5292
 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):  3.68E-009 Pa (2.76E-011 mm Hg)
  Log Koa (Koawin est  ): 17.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  815 
       Octanol/air (Koa) model:  2.94E+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 = 281.6570 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.342 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  2.195E+004
      Log Koc:  4.341 

 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 = 0.325 (BCF = 2.116)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.199E+014  hours   (9.161E+012 days)
    Half-Life from Model Lake : 2.399E+015  hours   (9.994E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.15e-006       0.878        1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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