ChemSpider 2D Image | 2-Anilino-5,6-dimethyl-4(1H)-pyrimidinone | C12H13N3O

2-Anilino-5,6-dimethyl-4(1H)-pyrimidinone

  • Molecular FormulaC12H13N3O
  • Average mass215.251 Da
  • Monoisotopic mass215.105865 Da
  • ChemSpider ID12903708

More details:

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

2-Anilino-5,6-dimethyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Anilino-5,6-dimethyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Anilino-5,6-diméthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-Anilino-5,6-dimethylpyrimidin-4(3H)-one
4(3H)-Pyrimidinone, 5,6-dimethyl-2-(phenylamino)- [ACD/Index Name]
5,6-dimethyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one
97041-35-5 [RN]
2-anilino-5,6-dimethyl-1H-pyrimidin-4-one
4(3H)-pyrimidinone, 5,6-dimethyl-2-(phenylamino)
5,6-dimethyl-2-(phenylamino)-3H-pyrimidin-4-one
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.616
    Molar Refractivity: 62.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.24
    ACD/KOC (pH 5.5): 243.77
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.27
    ACD/KOC (pH 7.4): 244.23
    Polar Surface Area: 53 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 178.4±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-007 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):  139.9
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.733E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7496
   Biowin2 (Non-Linear Model)     :   0.9266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0826
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4277
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  49.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5300 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  728.3
      Log Koc:  2.862 

 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 = 1.479 (BCF = 30.1)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+010  hours   (4.338E+008 days)
    Half-Life from Model Lake : 1.136E+011  hours   (4.733E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       8.25e-006       1.83         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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