ChemSpider 2D Image | 2-Anilino-6-methyl-5-(3-methylbutyl)-4-pyrimidinol | C16H21N3O

2-Anilino-6-methyl-5-(3-methylbutyl)-4-pyrimidinol

  • Molecular FormulaC16H21N3O
  • Average mass271.357 Da
  • Monoisotopic mass271.168457 Da
  • ChemSpider ID820187

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

2-Anilino-6-methyl-5-(3-methylbutyl)-4-pyrimidinol [German] [ACD/IUPAC Name]
2-Anilino-6-methyl-5-(3-methylbutyl)-4-pyrimidinol [ACD/IUPAC Name]
2-Anilino-6-méthyl-5-(3-méthylbutyl)-4-pyrimidinol [French] [ACD/IUPAC Name]
2-Anilino-6-methyl-5-(3-methylbutyl)pyrimidin-4(3H)-one
2-Anilino-6-methyl-5-(3-methylbutyl)pyrimidin-4-ol
4(3H)-pyrimidinone, 6-methyl-5-(3-methylbutyl)-2-(phenylamino)-
4-pyrimidinol, 6-methyl-5-(3-methylbutyl)-2-(phenylamino)- [ACD/Index Name]
2-anilino-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one
2-anilino-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
669717-53-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000063894 [DBID]
SMR000076733 [DBID]
ZINC00539994 [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: 390.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.7±23.2 °C
    Index of Refraction: 1.581
    Molar Refractivity: 80.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.66
    ACD/KOC (pH 5.5): 1531.24
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 199.26
    ACD/KOC (pH 7.4): 1535.84
    Polar Surface Area: 53 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 242.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-010  (Modified Grain method)
    Subcooled liquid VP: 3.46E-008 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):  20.97
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.266E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5127
   Biowin2 (Non-Linear Model)     :   0.2784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1624
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0533
 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):  4.61E-006 Pa (3.46E-008 mm Hg)
  Log Koa (Koawin est  ): 14.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  63.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1766 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 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): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.6E+004
      Log Koc:  4.556 

 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 = 1.944 (BCF = 87.91)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.768E+009  hours   (1.57E+008 days)
    Half-Life from Model Lake :  4.11E+010  hours   (1.713E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       6.96e-005       1.26         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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