ChemSpider 2D Image | N-(4,6-Dimethyl-2-pyrimidinyl)-4,6,7-trimethyl-2-quinazolinamine | C17H19N5

N-(4,6-Dimethyl-2-pyrimidinyl)-4,6,7-trimethyl-2-quinazolinamine

  • Molecular FormulaC17H19N5
  • Average mass293.366 Da
  • Monoisotopic mass293.164032 Da
  • ChemSpider ID762329

More details:

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

2-Quinazolinamine, N-(4,6-dimethyl-2-pyrimidinyl)-4,6,7-trimethyl- [ACD/Index Name]
N-(4,6-Dimethyl-2-pyrimidinyl)-4,6,7-trimethyl-2-chinazolinamin [German] [ACD/IUPAC Name]
N-(4,6-Dimethyl-2-pyrimidinyl)-4,6,7-trimethyl-2-quinazolinamine [ACD/IUPAC Name]
N-(4,6-Diméthyl-2-pyrimidinyl)-4,6,7-triméthyl-2-quinazolinamine [French] [ACD/IUPAC Name]
N-(4,6-dimethylpyrimidin-2-yl)-4,6,7-trimethylquinazolin-2-amine
(4,6-Dimethyl-pyrimidin-2-yl)-(4,6,7-trimethyl-quinazolin-2-yl)-amine
332074-07-4 [RN]
GNF-PF-3997

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

ZINC00440716 [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: 534.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.0±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 895.34
    ACD/KOC (pH 5.5): 4356.40
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1013.49
    ACD/KOC (pH 7.4): 4931.26
    Polar Surface Area: 64 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 243.9±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.33E-007 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):  1.044
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -8.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.4554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0417  (months      )
   Biowin4 (Primary Survey Model) :   2.9734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0864
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5869
 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):  9.77E-005 Pa (7.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5544 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2859
      Log Koc:  3.456 

 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 = 3.005 (BCF = 1011)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.73E+006  hours   (2.388E+005 days)
    Half-Life from Model Lake : 6.251E+007  hours   (2.605E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00168         1.05         1000       
   Water     7.07            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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