ChemSpider 2D Image | 1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol, 3-amino-1-(2,4-dichlorophenyl)-8,9-dimethoxy- | C18H15Cl2N5O3

1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol, 3-amino-1-(2,4-dichlorophenyl)-8,9-dimethoxy-

  • Molecular FormulaC18H15Cl2N5O3
  • Average mass420.249 Da
  • Monoisotopic mass419.055206 Da
  • ChemSpider ID2412582

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

1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol, 3-amino-1-(2,4-dichlorophenyl)-8,9-dimethoxy-
3-Amino-1-(2,4-dichlorophenyl)-8,9-dimethoxy-1,4-dihydro-6H-[1,3,5]triazino[1,2-a]quinazolin-6-one [ACD/IUPAC Name]
3-Amino-1-(2,4-dichlorophényl)-8,9-diméthoxy-1,4-dihydro-6H-[1,3,5]triazino[1,2-a]quinazolin-6-one [French] [ACD/IUPAC Name]
3-Amino-1-(2,4-dichlorphenyl)-8,9-dimethoxy-1,4-dihydro-6H-[1,3,5]triazino[1,2-a]chinazolin-6-on [German] [ACD/IUPAC Name]
6H-[1,3,5]Triazino[1,2-a]quinazolin-6-one, 3-amino-1-(2,4-dichlorophenyl)-1,4-dihydro-8,9-dimethoxy- [ACD/Index Name]
2-Amino-4-(2,4-dichloro-phenyl)-6,7-dimethoxy-1,4-dihydro-1,3,4a,10-tetraaza-phenanthren-9-one
2-Amino-4-(2,4-dichloro-phenyl)-6,7-dimethoxy-4H-1,3,4a,10-tetraaza-phenanthren-9-ol
3-amino-1-(2,4-dichlorophenyl)-8,9-dimethoxy-1,4-dihydro-[1,3,5]triazino[1,2-a]quinazolin-6-one
3-amino-1-(2,4-dichlorophenyl)-8,9-dimethoxy-11-hydro-1H,4H-1,3,5-triazino[3,2-a]quinazolin-6-one
3-amino-1-(2,4-dichlorophenyl)-8,9-dimethoxy-1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11216156 [DBID]
MLS000559587 [DBID]
SMR000149703 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 602.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.1±34.3 °C
    Index of Refraction: 1.732
    Molar Refractivity: 102.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.87
    ACD/KOC (pH 5.5): 467.54
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.34
    ACD/KOC (pH 7.4): 473.35
    Polar Surface Area: 102 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 60.7±7.0 dyne/cm
    Molar Volume: 257.0±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-015  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  516.9
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  863.58 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 :   1.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.360E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -17.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4465
   Biowin2 (Non-Linear Model)     :   0.0763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1032
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2156
 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):  6.16E-010 Pa (4.62E-012 mm Hg)
  Log Koa (Koawin est  ): 17.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+003 
       Octanol/air (Koa) model:  1.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.7012 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.358 Min
   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    :  1.191E+005
      Log Koc:  5.076 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.418E+015  hours   (2.674E+014 days)
    Half-Life from Model Lake : 7.002E+016  hours   (2.917E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.1e-007        0.845        1000       
   Water     49.8            4.32e+003    1000       
   Soil      50.1            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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