ChemSpider 2D Image | 4-pyrimidinol, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-(trifluoromethyl)- | C15H12F3N5O

4-pyrimidinol, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-(trifluoromethyl)-

  • Molecular FormulaC15H12F3N5O
  • Average mass335.284 Da
  • Monoisotopic mass335.099396 Da
  • ChemSpider ID5000762

More details:

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

2-[(4,7-Dimethyl-2-chinazolinyl)amino]-6-(trifluormethyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(4,7-Dimethyl-2-quinazolinyl)amino]-6-(trifluoromethyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(4,7-Diméthyl-2-quinazolinyl)amino]-6-(trifluorométhyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-(trifluoromethyl)- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-(trifluoromethyl)-
4-pyrimidinol, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-(trifluoromethyl)-
2-(4,7-Dimethyl-quinazolin-2-ylamino)-6-trifluoromethyl-3H-pyrimidin-4-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(trifluoromethyl)-1H-pyrimidin-4-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(trifluoromethyl)-3-hydropyrimidin-4-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 14593947 [DBID]
ZINC04945484 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 487.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.6±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 79.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 8.31
    ACD/KOC (pH 5.5): 83.50
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.44
    Polar Surface Area: 79 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 221.7±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  308.5
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3670.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -11.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0569
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6606  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2771
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5451
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 13.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  2.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4599 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.447 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+005
      Log Koc:  5.251 

 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 = 0.554 (BCF = 3.584)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+010  hours   (4.712E+008 days)
    Half-Life from Model Lake : 1.234E+011  hours   (5.14E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000353        4.75         1000       
   Water     33.9            4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  0.0963          3.89e+004    0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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