ChemSpider 2D Image | 5,6-Dimethyl-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone | C17H19N5O

5,6-Dimethyl-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone

  • Molecular FormulaC17H19N5O
  • Average mass309.366 Da
  • Monoisotopic mass309.158966 Da
  • ChemSpider ID605752

More details:

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

4(1H)-Pyrimidinone, 5,6-dimethyl-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]- [ACD/Index Name]
5,6-Dimethyl-2-[(4,6,7-trimethyl-2-chinazolinyl)amino]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5,6-Dimethyl-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone [ACD/IUPAC Name]
5,6-Diméthyl-2-[(4,6,7-triméthyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5,6-dimethyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]pyrimidin-4(1H)-one
332898-64-3 [RN]
5,6-Dimethyl-2-(4,6,7-trimethyl-quinazolin-2-ylamino)-1H-pyrimidin-4-one
5,6-dimethyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-4-one
5,6-dimethyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]hydropyrimidin-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3337623/

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

A2237/0094179 [DBID]
BAS 01306736 [DBID]
EU-0073379 [DBID]
ZINC00069303 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.6±32.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 93.33
    ACD/KOC (pH 5.5): 857.10
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 78.08
    ACD/KOC (pH 7.4): 717.07
    Polar Surface Area: 79 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 237.2±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  115.7
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7718.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.066E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -12.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5305
   Biowin2 (Non-Linear Model)     :   0.1736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1560  (months      )
   Biowin4 (Primary Survey Model) :   3.0874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2243
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9071
 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):  4.91E-008 Pa (3.68E-010 mm Hg)
  Log Koa (Koawin est  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.1 
       Octanol/air (Koa) model:  58.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.3288 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.13E+005
      Log Koc:  5.053 

 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 = 1.077 (BCF = 11.94)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.951E+010  hours   (2.063E+009 days)
    Half-Life from Model Lake : 5.401E+011  hours   (2.25E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.000511        1.14         1000       
   Water     17.4            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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