ChemSpider 2D Image | 1-[(2E)-2-Buten-1-yl]-3-(4-chlorophenyl)-7,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione | C19H19ClN6O2

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

  • Molecular FormulaC19H19ClN6O2
  • Average mass398.846 Da
  • Monoisotopic mass398.125793 Da
  • ChemSpider ID11162901

  • Double-bond stereo - Double-bond stereo

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-[(2E)-2-buten-1-yl]-3-(4-chlorophenyl)-1,4-dihydro-7,9-dimethyl- [ACD/Index Name]
1-[(2E)-2-Buten-1-yl]-3-(4-chlorophenyl)-7,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [ACD/IUPAC Name]
1-[(2E)-2-Butén-1-yl]-3-(4-chlorophényl)-7,9-diméthyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [French] [ACD/IUPAC Name]
1-[(2E)-2-Buten-1-yl]-3-(4-chlorphenyl)-7,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purin-6,8(7H,9H)-dion [German] [ACD/IUPAC Name]
1-[(2E)-but-2-en-1-yl]-3-(4-chlorophenyl)-7,9-dimethyl-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purine-6,8-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 579.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.4±32.9 °C
Index of Refraction: 1.701
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.82
ACD/KOC (pH 5.5): 1519.36
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.55
ACD/KOC (pH 7.4): 1524.99
Polar Surface Area: 74 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 278.1±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-014  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  0.5786
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12051 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 :   3.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -11.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3527
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7454
 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):  1.2E-009 Pa (9.01E-012 mm Hg)
  Log Koa (Koawin est  ): 16.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+003 
       Octanol/air (Koa) model:  3.74E+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 = 106.1317 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 113.7317 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.209 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  3320
      Log Koc:  3.521 

 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 = 2.664 (BCF = 461.1)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.11E+010  hours   (1.296E+009 days)
    Half-Life from Model Lake : 3.392E+011  hours   (1.414E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0232          1.13         1000       
   Water     13.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  7.3             8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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