ChemSpider 2D Image | 1,3-Dipropyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine | C22H28N4O4

1,3-Dipropyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine

  • Molecular FormulaC22H28N4O4
  • Average mass412.482 Da
  • Monoisotopic mass412.211060 Da
  • ChemSpider ID4951687
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Dipropyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine
1H-Purine-2,6-dione, 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3,7-dihydro-7-methyl-1,3-dipropyl- [ACD/Index Name]
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione
8-[(E)-2-(3,4-Dimethoxyphenyl)vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(E)-2-(3,4-Dimethoxyphenyl)vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(E)-2-(3,4-Diméthoxyphényl)vinyl]-7-méthyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
(E)-8-(3,4-Dimethoxystyryl)-7-methyl-1,3-dipropylxanthine
141807-96-7 [RN]
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
1H-PURINE-2,6-DIONE,8-[(1E)-2-(3,4-DIMETHOXYPHENYL)ETHENYL]-3,7-DIHYDRO-7-METHYL-1,3-DIPROPYL-
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 616.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.3±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.63
ACD/KOC (pH 5.5): 1699.30
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.63
ACD/KOC (pH 7.4): 1699.32
Polar Surface Area: 77 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 341.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-014  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  0.5481
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -12.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8150
   Biowin2 (Non-Linear Model)     :   0.8386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1714  (months      )
   Biowin4 (Primary Survey Model) :   3.4069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1122
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4649
 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):  1.15E-009 Pa (8.64E-012 mm Hg)
  Log Koa (Koawin est  ): 16.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+003 
       Octanol/air (Koa) model:  1.34E+004 
   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 = 124.7357 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.3357 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.029 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.970 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 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    :  818.3
      Log Koc:  2.913 

 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 = 2.609 (BCF = 406.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+011  hours   (5.548E+009 days)
    Half-Life from Model Lake : 1.453E+012  hours   (6.053E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00624         1.06         1000       
   Water     9.05            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  5.59            1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement