ChemSpider 2D Image | 6-Chloro-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-phenyl-2-quinazolinamine | C21H23ClN6O

6-Chloro-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-phenyl-2-quinazolinamine

  • Molecular FormulaC21H23ClN6O
  • Average mass410.900 Da
  • Monoisotopic mass410.162201 Da
  • ChemSpider ID1448657

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

1,3,5-triazin-2-amine, N-[(2Z)-6-chloro-4-phenyl-2(1H)-quinazolinylidene]-1,4,5,6-tetrahydro-5-(3-methoxypropyl)-
2-Quinazolinamine, 6-chloro-4-phenyl-N-[1,4,5,6-tetrahydro-5-(3-methoxypropyl)-1,3,5-triazin-2-yl]- [ACD/Index Name]
6-Chlor-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-phenyl-2-chinazolinamin [German] [ACD/IUPAC Name]
6-Chloro-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-phenyl-2-quinazolinamine [ACD/IUPAC Name]
6-Chloro-N-[5-(3-méthoxypropyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-4-phényl-2-quinazolinamine [French] [ACD/IUPAC Name]
(6-chloro-4-phenylquinazolin-2-yl)[3-(3-methoxypropyl)(1,2-dihydro-4H-1,3,5-triazin-6-yl)]amine
(6-Chloro-4-phenyl-quinazolin-2-yl)-[5-(3-methoxy-propyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl]-amine
6-chloro-N-[3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-phenylquinazolin-2-amine
6-chloro-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-phenylquinazolin-2-amine
727392-30-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000559190 [DBID]
SMR000149506 [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: 593.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 313.0±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 114.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.12
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 5.20
    ACD/KOC (pH 7.4): 56.49
    Polar Surface Area: 75 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 305.7±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.51E-012 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):  347.8
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -11.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2888
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6883  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4913
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9630
 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):  8.68E-010 Pa (6.51E-012 mm Hg)
  Log Koa (Koawin est  ): 12.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+003 
       Octanol/air (Koa) model:  0.284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.2685 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.631E+005
      Log Koc:  5.212 

 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 = 0.091 (BCF = 1.232)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.251E+009  hours   (2.188E+008 days)
    Half-Life from Model Lake : 5.729E+010  hours   (2.387E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0408          1.03         1000       
   Water     52.1            4.32e+003    1000       
   Soil      47.8            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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