ChemSpider 2D Image | 2-quinazolinamine, 6-methoxy-4-methyl-N-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]- | C16H14F3N5O

2-quinazolinamine, 6-methoxy-4-methyl-N-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-

  • Molecular FormulaC16H14F3N5O
  • Average mass349.310 Da
  • Monoisotopic mass349.115051 Da
  • ChemSpider ID821749

More details:

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

2-quinazolinamine, 6-methoxy-4-methyl-N-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-
(6-Methoxy-4-methyl-1H-quinazolin-2-ylidene)-(4-methyl-6-trifluoromethyl-pyrimidin-2-yl)-amine
(6-Methoxy-4-methyl-quinazolin-2-yl)-(4-methyl-6-trifluoromethyl-pyrimidin-2-yl)-amine
(6-methoxy-4-methylquinazolin-2-yl)[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amine
672339-15-0 [RN]
6-methoxy-4-methyl-N-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-2-quinazolinamine
6-methoxy-4-methyl-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine
N-[(2E)-6-methoxy-4-methylquinazolin-2(1H)-ylidene]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine

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

BAS 07100248 [DBID]
ZINC00543025 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 523.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.5±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 136.09
    ACD/KOC (pH 5.5): 1154.24
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.59
    ACD/KOC (pH 7.4): 1217.83
    Polar Surface Area: 73 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 252.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  1.577
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034198 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.607E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0683
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5715  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1212
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4686
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  1.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5592 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3349
      Log Koc:  3.525 

 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 = 2.544 (BCF = 350.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+007  hours   (6.815E+005 days)
    Half-Life from Model Lake : 1.784E+008  hours   (7.435E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000213        1.97         1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.87            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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