ChemSpider 2D Image | 4-pyrimidinol, 2-[(2,4-dimethylphenyl)amino]-6-methyl-5-pentyl- | C18H25N3O

4-pyrimidinol, 2-[(2,4-dimethylphenyl)amino]-6-methyl-5-pentyl-

  • Molecular FormulaC18H25N3O
  • Average mass299.411 Da
  • Monoisotopic mass299.199768 Da
  • ChemSpider ID1526051

More details:

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

2-[(2,4-Dimethylphenyl)amino]-6-methyl-5-pentyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(2,4-Dimethylphenyl)amino]-6-methyl-5-pentyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(2,4-Diméthylphényl)amino]-6-méthyl-5-pentyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[(2,4-dimethylphenyl)amino]-6-methyl-5-pentyl- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[(2,4-dimethylphenyl)amino]-6-methyl-5-pentyl-
4-pyrimidinol, 2-[(2,4-dimethylphenyl)amino]-6-methyl-5-pentyl-
2-(2,4-dimethylanilino)-6-methyl-5-pentyl-1H-pyrimidin-4-one
2-(2,4-Dimethyl-phenylamino)-6-methyl-5-pentyl-3H-pyrimidin-4-one
2-(2,4-Dimethyl-phenylamino)-6-methyl-5-pentyl-pyrimidin-4-ol
2-[(2,4-dimethylphenyl)amino]-6-methyl-5-pentyl-3-hydropyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02420427 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 418.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.9±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 89.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1917.34
    ACD/KOC (pH 5.5): 7773.73
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1920.40
    ACD/KOC (pH 7.4): 7786.10
    Polar Surface Area: 53 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 37.1±7.0 dyne/cm
    Molar Volume: 273.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-011  (Modified Grain method)
    Subcooled liquid VP: 5.93E-009 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):  1.454
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.4620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0303
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8445
 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):  7.91E-007 Pa (5.93E-009 mm Hg)
  Log Koa (Koawin est  ): 15.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9023 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+005
      Log Koc:  5.061 

 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 = 2.843 (BCF = 697.4)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.247E+009  hours   (1.353E+008 days)
    Half-Life from Model Lake : 3.542E+010  hours   (1.476E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000464        1.14         1000       
   Water     9.78            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.2             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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