ChemSpider 2D Image | 2-(1H-Benzimidazol-2-ylamino)-6-methyl-4(1H)-pyrimidinone | C12H11N5O

2-(1H-Benzimidazol-2-ylamino)-6-methyl-4(1H)-pyrimidinone

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID91693

More details:






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

2-(1H-Benzimidazol-2-ylamino)-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylamino)-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylamino)-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-(1H-benzimidazol-2-ylamino)-6-methyl- [ACD/Index Name]
[42389-40-2]
2-((1H-benzo[d]imidazol-2-yl)amino)-6-methylpyrimidin-4-ol
2-(1H-benzimidazol-2-ylamino)-6-methyl-1H-pyrimidin-4-one
2-(1H-benzimidazol-2-ylamino)-6-methyl-4(3H)-Pyrimidinone
2-(1H-benzimidazol-2-ylamino)-6-methylpyrimidin-4-ol
2-(1H-Benzoimidazol-2-ylamino)-6-methyl-pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-009/40741388 [DBID]
BAS 02927258 [DBID]
EU-0009006 [DBID]
NSC524409 [DBID]
ZINC00337913 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 521.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.2±25.4 °C
Index of Refraction: 1.763
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.44
ACD/KOC (pH 5.5): 89.13
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.72
ACD/KOC (pH 7.4): 134.76
Polar Surface Area: 82 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 160.3±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.658e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.381e+005 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 :   3.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.414E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -15.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3989
   Biowin2 (Non-Linear Model)     :   0.0891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1238
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0235
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 16.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  2.92E+003 
   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 = 281.3850 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.369 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    :  8197
      Log Koc:  3.914 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.54E+014  hours   (1.058E+013 days)
    Half-Life from Model Lake : 2.771E+015  hours   (1.155E+014 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       6.88e-007       0.879        1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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