ChemSpider 2D Image | 4(3H)-pyrimidinone, 2-(2,3-dihydro-1H-indol-1-yl)-6-methyl-5-(3-methylbutyl)- | C18H23N3O

4(3H)-pyrimidinone, 2-(2,3-dihydro-1H-indol-1-yl)-6-methyl-5-(3-methylbutyl)-

  • Molecular FormulaC18H23N3O
  • Average mass297.395 Da
  • Monoisotopic mass297.184113 Da
  • ChemSpider ID822072

More details:

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

4(3H)-pyrimidinone, 2-(2,3-dihydro-1H-indol-1-yl)-6-methyl-5-(3-methylbutyl)-
2-(2,3-dihydro-1H-indol-1-yl)-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
2-(2,3-dihydro-1H-indol-1-yl)-6-methyl-5-(3-methylbutyl)pyrimidin-4(3H)-one
2-(2,3-dihydro-1H-indol-1-yl)-6-methyl-5-(3-methylbutyl)pyrimidin-4-ol
2-(2,3-dihydroindol-1-yl)-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one
2-(2,3-Dihydro-indol-1-yl)-6-methyl-5-(3-methyl-butyl)-3H-pyrimidin-4-one
2-(2,3-Dihydro-indol-1-yl)-6-methyl-5-(3-methyl-butyl)-pyrimidin-4-ol
2-indolinyl-6-methyl-5-(3-methylbutyl)-3-hydropyrimidin-4-one
669717-66-2 [RN]

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

MLS000064322 [DBID]
SMR000076489 [DBID]
ZINC00543598 [DBID]

    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: 1.618
    Molar Refractivity: 88.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 232.12
    ACD/KOC (pH 5.5): 1713.93
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.37
    ACD/KOC (pH 7.4): 1708.43
    Polar Surface Area: 45 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 251.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  31.83
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.752 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6606
   Biowin2 (Non-Linear Model)     :   0.3459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1263
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1400
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  2.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.6417 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.738 Min
   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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.2E+004
      Log Koc:  4.964 

 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 = 1.646 (BCF = 44.22)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.944E+008  hours   (1.643E+007 days)
    Half-Life from Model Lake : 4.303E+009  hours   (1.793E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00224         0.74         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.334           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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