ChemSpider 2D Image | 8-[(E)-2-(3-Fluorophenyl)vinyl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione | C19H21FN4O2

8-[(E)-2-(3-Fluorophenyl)vinyl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID4951753
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Purine-2,6-dione, 8-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dihydro-1,3-dipropyl- [ACD/Index Name]
8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-3,9-dihydro-1H-purine-2,6-dione
8-[(E)-2-(3-Fluorophenyl)vinyl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(E)-2-(3-Fluorophényl)vinyl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[(E)-2-(3-Fluorphenyl)vinyl]-1,3-dipropyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
(E)-1,3-Dipropyl-8-(2-(3-fluorophenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dione
(E)-1,3-DIPROPYL-8-(2-(3-FLUOROPHENYL)VINYL)-3,7-DIHYDRO-1H-PURINE-2 ,6-DIONE
(E)-8-(3-Fluorostyryl)-1,3-dipropylxanthine
147700-43-4 [RN]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-, (E)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 568.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.5±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.15
ACD/KOC (pH 5.5): 2350.14
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 283.55
ACD/KOC (pH 7.4): 1850.33
Polar Surface Area: 69 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 278.5±3.0 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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-014  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  1.193
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2321
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0046  (months      )
   Biowin4 (Primary Survey Model) :   3.3470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0870
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 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):  4.41E-009 Pa (3.31E-011 mm Hg)
  Log Koa (Koawin est  ): 15.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  680 
       Octanol/air (Koa) model:  875 
   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 = 107.7488 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.3488 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.113 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    :  1518
      Log Koc:  3.181 

 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 = 2.615 (BCF = 412)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.895E+009  hours   (3.29E+008 days)
    Half-Life from Model Lake : 8.613E+010  hours   (3.589E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.015           1.14         1000       
   Water     10.3            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  6.48            1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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