ChemSpider 2D Image | 4,6,8-Trimethyl-N-(4,4,6-trimethyl-1,4-dihydro-2-pyrimidinyl)-2-quinazolinamine | C18H23N5

4,6,8-Trimethyl-N-(4,4,6-trimethyl-1,4-dihydro-2-pyrimidinyl)-2-quinazolinamine

  • Molecular FormulaC18H23N5
  • Average mass309.409 Da
  • Monoisotopic mass309.195343 Da
  • ChemSpider ID679529

More details:

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

2-Quinazolinamine, N-(1,6-dihydro-4,6,6-trimethyl-2-pyrimidinyl)-4,6,8-trimethyl- [ACD/Index Name]
4,6,8-Trimethyl-N-(4,4,6-trimethyl-1,4-dihydro-2-pyrimidinyl)-2-chinazolinamin [German] [ACD/IUPAC Name]
4,6,8-Trimethyl-N-(4,4,6-trimethyl-1,4-dihydro-2-pyrimidinyl)-2-quinazolinamine [ACD/IUPAC Name]
4,6,8-Triméthyl-N-(4,4,6-triméthyl-1,4-dihydro-2-pyrimidinyl)-2-quinazolinamine [French] [ACD/IUPAC Name]
4,6,8-trimethyl-N-(4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl)quinazolin-2-amine
(4,4,6-Trimethyl-1,4-dihydro-pyrimidin-2-yl)-(4,6,8-trimethyl-quinazolin-2-yl)-amine
(4,6,6-trimethyl(3,6-dihydropyrimidin-2-yl))(4,6,8-trimethylquinazolin-2-yl)amine
(4,6,6-Trimethyl-1,6-dihydro-pyrimidin-2-yl)-(4,6,8-trimethyl-quinazolin-2-yl)-amine
314039-40-2 [RN]
4,6,8-trimethyl-N-(4,4,6-trimethyl-1H-pyrimidin-2-yl)quinazolin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3698/0156887 [DBID]
BAS 01095099 [DBID]
TimTec1_006551 [DBID]
ZINC01429308 [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: 478.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 14.58
    ACD/KOC (pH 5.5): 83.87
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 340.59
    ACD/KOC (pH 7.4): 1959.45
    Polar Surface Area: 62 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 39.6±7.0 dyne/cm
    Molar Volume: 260.5±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-011  (Modified Grain method)
    Subcooled liquid VP: 6.96E-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):  4.208
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  756.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.041E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3466
   Biowin2 (Non-Linear Model)     :   0.0361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9438  (months      )
   Biowin4 (Primary Survey Model) :   2.9339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1502
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3944
 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):  9.28E-007 Pa (6.96E-009 mm Hg)
  Log Koa (Koawin est  ): 12.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23 
       Octanol/air (Koa) model:  1.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.5674 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.958E+004
      Log Koc:  4.775 

 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 = 2.375 (BCF = 236.9)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.607E+007  hours   (1.086E+006 days)
    Half-Life from Model Lake : 2.844E+008  hours   (1.185E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0172          1.32         1000       
   Water     10.8            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  3.16            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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