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Search term: MF = 'C_{20}H_{17}N_{5}O'
ChemSpider 2D Image | 2-[(4,6-dimethylquinazolin-2-yl)amino]-6-phenylpyrimidin-4-ol | C20H17N5O

2-[(4,6-dimethylquinazolin-2-yl)amino]-6-phenylpyrimidin-4-ol

  • Molecular FormulaC20H17N5O
  • Average mass343.382 Da
  • Monoisotopic mass343.143311 Da
  • ChemSpider ID679535

More details:

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

2-[(4,6-Dimethyl-2-chinazolinyl)amino]-6-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-quinazolinyl)amino]-6-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-quinazolinyl)amino]-6-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-phenylpyrimidin-4-ol
4-Pyrimidinol, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-phenyl- [ACD/Index Name]
2-(4,6-Dimethyl-quinazolin-2-ylamino)-6-phenyl-pyrimidin-4-ol
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-phenyl-1H-pyrimidin-4-one
336176-57-9 [RN]

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

AG-690/12871252 [DBID]
BAS 01095110 [DBID]
MLS000551341 [DBID]
SMR000145266 [DBID]
ZINC04855470 [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: 660.1±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±3.0 kJ/mol
    Flash Point: 353.0±32.1 °C
    Index of Refraction: 1.718
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 97.27
    ACD/KOC (pH 5.5): 551.72
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 85.19
    ACD/KOC (pH 7.4): 483.19
    Polar Surface Area: 84 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 68.6±3.0 dyne/cm
    Molar Volume: 258.8±3.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-014  (Modified Grain method)
    Subcooled liquid VP: 1.79E-011 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):  57.09
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  761.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.841E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -13.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5877
   Biowin2 (Non-Linear Model)     :   0.3055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1777  (months      )
   Biowin4 (Primary Survey Model) :   3.1118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3123
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8041
 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):  2.39E-009 Pa (1.79E-011 mm Hg)
  Log Koa (Koawin est  ): 16.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  4.7E+003 
   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 = 121.6728 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  9.442E+005
      Log Koc:  5.975 

 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 = 1.171 (BCF = 14.83)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.154E+012  hours   (1.314E+011 days)
    Half-Life from Model Lake : 3.441E+013  hours   (1.434E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000191        1.82         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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