ChemSpider 2D Image | 7,9-Dimethyl-3-(2-methyl-2-propanyl)-1-(1-naphthylmethyl)-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione | C24H26N6O2

7,9-Dimethyl-3-(2-methyl-2-propanyl)-1-(1-naphthylmethyl)-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione

  • Molecular FormulaC24H26N6O2
  • Average mass430.502 Da
  • Monoisotopic mass430.211731 Da
  • ChemSpider ID11103886

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-(1,1-dimethylethyl)-1,4-dihydro-7,9-dimethyl-1-(1-naphthalenylmethyl)- [ACD/Index Name]
7,9-Dimethyl-3-(2-methyl-2-propanyl)-1-(1-naphthylmethyl)-1,4-dihydro[1,2,4]triazino[3,4-f]purin-6,8(7H,9H)-dion [German] [ACD/IUPAC Name]
7,9-Dimethyl-3-(2-methyl-2-propanyl)-1-(1-naphthylmethyl)-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [ACD/IUPAC Name]
7,9-Diméthyl-3-(2-méthyl-2-propanyl)-1-(1-naphtylméthyl)-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [French] [ACD/IUPAC Name]
3-(tert-butyl)-7,9-dimethyl-1-(naphthalen-1-ylmethyl)-7,9-dihydro-[1,2,4]triazino[3,4-f]purine-6,8(1H,4H)-dione
3-tert-butyl-7,9-dimethyl-1-[(naphthalen-1-yl)methyl]-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purine-6,8-dione
898443-08-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 339.8±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 123.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1077.34
ACD/KOC (pH 5.5): 5146.45
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1082.94
ACD/KOC (pH 7.4): 5173.24
Polar Surface Area: 74 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 324.2±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-016  (Modified Grain method)
    Subcooled liquid VP: 4.63E-013 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):  0.04009
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.850E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -12.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3587
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0357  (months      )
   Biowin4 (Primary Survey Model) :   3.0732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4774
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6914
 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):  6.17E-011 Pa (4.63E-013 mm Hg)
  Log Koa (Koawin est  ): 18.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+004 
       Octanol/air (Koa) model:  2.54E+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 = 102.1248 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 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    :  2.814E+004
      Log Koc:  4.449 

 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 = 3.531 (BCF = 3398)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+011  hours   (6.767E+009 days)
    Half-Life from Model Lake : 1.772E+012  hours   (7.382E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.026           2.51         1000       
   Water     4.96            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  42.5            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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