1-Isopropyl-3,9-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione

Molecular FormulaC₂₁H₂₄N₆O₂
Average mass392.454 Da
Monoisotopic mass392.196075 Da
ChemSpider ID11068342

- Double-bond stereo

More details:

Names and Synonyms

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

[1,2,4]Triazino[3,4-f]purine-6,8(7H,9H)-dione, 1,4-dihydro-3,9-dimethyl-1-(1-methylethyl)-7-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]

1-Isopropyl-3,9-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]-1,4-dihydro[1,2,4]triazino[3,4-f]purin-6,8(7H,9H)-dion [German] [ACD/IUPAC Name]

1-Isopropyl-3,9-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [ACD/IUPAC Name]

1-Isopropyl-3,9-diméthyl-7-[(2E)-3-phényl-2-propén-1-yl]-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [French] [ACD/IUPAC Name]

3,9-dimethyl-7-(3-phenylprop-2-en-1-yl)-1-(propan-2-yl)-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purine-6,8-dione

3,9-dimethyl-7-[(2E)-3-phenylprop-2-en-1-yl]-1-(propan-2-yl)-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione

3,9-dimethyl-7-[(2E)-3-phenylprop-2-en-1-yl]-1-(propan-2-yl)-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purine-6,8-dione

3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

919008-44-9 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	590.1±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	88.1±3.0 kJ/mol
Flash Point:	310.7±32.9 °C
Index of Refraction:	1.669
Molar Refractivity:	112.0±0.5 cm³
#H bond acceptors:	8
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.94
ACD/LogD (pH 5.5):	2.97
ACD/BCF (pH 5.5):	105.75
ACD/KOC (pH 5.5):	964.14
ACD/LogD (pH 7.4):	3.00
ACD/BCF (pH 7.4):	111.33
ACD/KOC (pH 7.4):	1015.09
Polar Surface Area:	74 Å²
Polarizability:	44.4±0.5 10^-24cm³
Surface Tension:	51.3±7.0 dyne/cm
Molar Volume:	300.1±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-011 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):  0.3769
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082434 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 :   4.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -11.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6888
   Biowin2 (Non-Linear Model)     :   0.3175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3819
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1481
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 16.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  6.1E+003 
   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 = 119.3128 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 126.9128 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.011 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5845
      Log Koc:  3.767 

 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 = 2.867 (BCF = 736.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.762E+010  hours   (1.151E+009 days)
    Half-Life from Model Lake : 3.013E+011  hours   (1.255E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0238          1.4          1000       
   Water     11.8            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

1-Isopropyl-3,9-dimethyl-7-[(2E)-3-phenyl-2-propen-1-yl]-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione

More details:

Search ChemSpider:

Search Google: