ChemSpider 2D Image | 1-(2,5-Dimethylbenzyl)-3,7,9-trimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione | C19H22N6O2

1-(2,5-Dimethylbenzyl)-3,7,9-trimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione

  • Molecular FormulaC19H22N6O2
  • Average mass366.417 Da
  • Monoisotopic mass366.180420 Da
  • ChemSpider ID11159259

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, 1-[(2,5-dimethylphenyl)methyl]-1,4-dihydro-3,7,9-trimethyl- [ACD/Index Name]
1-(2,5-Dimethylbenzyl)-3,7,9-trimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purin-6,8(7H,9H)-dion [German] [ACD/IUPAC Name]
1-(2,5-Dimethylbenzyl)-3,7,9-trimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [ACD/IUPAC Name]
1-(2,5-Diméthylbenzyl)-3,7,9-triméthyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [French] [ACD/IUPAC Name]
1-(2,5-dimethylbenzyl)-3,7,9-trimethyl-7,9-dihydro-[1,2,4]triazino[3,4-f]purine-6,8(1H,4H)-dione
1-[(2,5-dimethylphenyl)methyl]-3,7,9-trimethyl-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purine-6,8-dione
898412-69-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.1±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.21
ACD/KOC (pH 5.5): 690.74
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.75
ACD/KOC (pH 7.4): 696.35
Polar Surface Area: 74 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 267.1±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-012  (Modified Grain method)
    Subcooled liquid VP: 5.48E-010 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):  122.3
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.225E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -12.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6824
   Biowin2 (Non-Linear Model)     :   0.2611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2397  (months      )
   Biowin4 (Primary Survey Model) :   3.1820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3051
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5598
 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):  7.31E-008 Pa (5.48E-010 mm Hg)
  Log Koa (Koawin est  ): 14.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.1 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7460 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.433 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.745E+004
      Log Koc:  4.439 

 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 = 0.747 (BCF = 5.585)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.576E+011  hours   (1.074E+010 days)
    Half-Life from Model Lake : 2.811E+012  hours   (1.171E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       8.81e-005       4.72         1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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