ChemSpider 2D Image | 2-Anilino-5-benzyl-6-methyl-4(1H)-pyrimidinone | C18H17N3O

2-Anilino-5-benzyl-6-methyl-4(1H)-pyrimidinone

  • Molecular FormulaC18H17N3O
  • Average mass291.347 Da
  • Monoisotopic mass291.137177 Da
  • ChemSpider ID21265621

More details:






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

2-Anilino-5-benzyl-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Anilino-5-benzyl-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Anilino-5-benzyl-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-Anilino-5-benzyl-6-methylpyrimidin-4(3H)-one
4(3H)-Pyrimidinone, 6-methyl-2-(phenylamino)-5-(phenylmethyl)- [ACD/Index Name]
2-anilino-5-benzyl-6-methyl-1H-pyrimidin-4-one
4(3H)-pyrimidinone, 6-methyl-2-(phenylamino)-5-(phenylmethyl)
5-benzyl-6-methyl-2-(phenylamino)-3H-pyrimidin-4-one
5-benzyl-6-methyl-2-(phenylamino)pyrimidin-4(3H)-one
5-Benzyl-6-methyl-2-phenylamino-3H-pyrimidin-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.34
ACD/KOC (pH 5.5): 1189.66
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.97
ACD/KOC (pH 7.4): 1186.43
Polar Surface Area: 53 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 247.4±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-012  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  1.839
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.859E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -12.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8961
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1588
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7289
 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):  9.64E-008 Pa (7.23E-010 mm Hg)
  Log Koa (Koawin est  ): 17.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.1 
       Octanol/air (Koa) model:  3.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.1730 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.663 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.514E+004
      Log Koc:  4.180 

 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 = 2.794 (BCF = 621.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+011  hours   (6.252E+009 days)
    Half-Life from Model Lake : 1.637E+012  hours   (6.821E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       8.96e-005       1.25         1000       
   Water     9.91            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.14            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

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