ChemSpider 2D Image | 8H-1,2,4a,6,8,9-Hexaazafluorene-5,7-dione, 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-6,8-dimethyl-1,4-dihydro- | C17H17ClN6O3

8H-1,2,4a,6,8,9-Hexaazafluorene-5,7-dione, 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-6,8-dimethyl-1,4-dihydro-

  • Molecular FormulaC17H17ClN6O3
  • Average mass388.808 Da
  • Monoisotopic mass388.105072 Da
  • ChemSpider ID2985435

More details:

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

[1,2,4]Triazino[3,4-f]purine-6,8(7H,9H)-dione, 3-(4-chlorophenyl)-1,4-dihydro-1-(2-hydroxyethyl)-7,9-dimethyl- [ACD/Index Name]
3-(4-Chlorophenyl)-1-(2-hydroxyethyl)-7,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-(2-hydroxyéthyl)-7,9-diméthyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-(2-hydroxyethyl)-7,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purin-6,8(7H,9H)-dion [German] [ACD/IUPAC Name]
8H-1,2,4a,6,8,9-Hexaazafluorene-5,7-dione, 3-(4-chlorophenyl)-1-(2-hydroxyethyl)-6,8-dimethyl-1,4-dihydro-

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

A2162/0090815 [DBID]
ZINC04123622 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 616.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 326.4±34.3 °C
Index of Refraction: 1.750
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.55
ACD/KOC (pH 5.5): 302.68
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.60
ACD/KOC (pH 7.4): 303.45
Polar Surface Area: 94 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 67.0±7.0 dyne/cm
Molar Volume: 244.1±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-018  (Modified Grain method)
    Subcooled liquid VP: 3.41E-015 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):  53.77
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.481E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -16.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5388
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0423
 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):  4.55E-013 Pa (3.41E-015 mm Hg)
  Log Koa (Koawin est  ): 18.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+006 
       Octanol/air (Koa) model:  9.35E+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 =  55.7544 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.302 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    :  54.45
      Log Koc:  1.736 

 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 = 0.295 (BCF = 1.973)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+015  hours   (5.423E+013 days)
    Half-Life from Model Lake :  1.42E+016  hours   (5.916E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.00422         4.6          1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.47e+003 hr


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