ChemSpider 2D Image | 1,3-Dimethyl-8-[(2E)-2-(4-methylbenzylidene)hydrazino]-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione | C19H22N6O2

1,3-Dimethyl-8-[(2E)-2-(4-methylbenzylidene)hydrazino]-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H22N6O2
  • Average mass366.417 Da
  • Monoisotopic mass366.180420 Da
  • ChemSpider ID7909335

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Dimethyl-8-[(2E)-2-(4-methylbenzyliden)hydrazino]-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-[(2E)-2-(4-methylbenzylidene)hydrazino]-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-[(2E)-2-(4-méthylbenzylidène)hydrazino]-7-(2-méthyl-2-propén-1-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-Dimethyl-8-[(2E)-2-(4-methylbenzylidene)hydrazino]-7-(2-methylprop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
Benzaldehyde, 4-methyl-, 1-[2-[2,3,6,7-tetrahydro-1,3-dimethyl-7-(2-methyl-2-propen-1-yl)-2,6-dioxo-1H-purin-8-yl]hydrazone] [ACD/Index Name]
(E)-1,3-dimethyl-7-(2-methylallyl)-8-(2-(4-methylbenzylidene)hydrazinyl)-1H-purine-2,6(3H,7H)-dione
(e)-1,3-dimethyl-7-(2-methylallyl)-8-(2-(4-methylbenzylidene)hydrazinyl)-3,7-dihydro-1h-purine-2,6-dione
1,3-dimethyl-8-[(2E)-2-(4-methylbenzylidene)hydrazinyl]-7-(2-methylprop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-7-(2-methylprop-2-enyl)purine-2,6-dione
1,3-dimethyl-8-[(E)-2-[(4-methylphenyl)methylidene]hydrazin-1-yl]-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.0±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 268.73
    ACD/KOC (pH 5.5): 1907.64
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 268.74
    ACD/KOC (pH 7.4): 1907.74
    Polar Surface Area: 83 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 289.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  7.424
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89207 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 :   6.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.598E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6278
   Biowin2 (Non-Linear Model)     :   0.1656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2504
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2441
 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):  6.28E-009 Pa (4.71E-011 mm Hg)
  Log Koa (Koawin est  ): 15.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  478 
       Octanol/air (Koa) model:  1.93E+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 =  98.7867 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  2050
      Log Koc:  3.312 

 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 = 1.844 (BCF = 69.86)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.808E+011  hours   (7.532E+009 days)
    Half-Life from Model Lake : 1.972E+012  hours   (8.217E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00156         2.33         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.546           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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