ChemSpider 2D Image | (5E)-1-(2,5-Dimethoxyphenyl)-5-(2-furylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C17H14N2O5S

(5E)-1-(2,5-Dimethoxyphenyl)-5-(2-furylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC17H14N2O5S
  • Average mass358.368 Da
  • Monoisotopic mass358.062347 Da
  • ChemSpider ID1296262

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-(2,5-Dimethoxyphenyl)-5-(2-furylmethylen)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
(5E)-1-(2,5-Dimethoxyphenyl)-5-(2-furylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
(5E)-1-(2,5-Diméthoxyphényl)-5-(2-furylméthylène)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
(5E)-1-(2,5-Dimethoxyphenyl)-5-(2-furylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
4,6(1H,5H)-Pyrimidinedione, 1-(2,5-dimethoxyphenyl)-5-(2-furanylmethylene)dihydro-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-1-(2,5-DIMETHOXYPHENYL)-5-(FURAN-2-YLMETHYLIDENE)-2-SULFANYLIDENE-1,3-DIAZINANE-4,6-DIONE
(5E)-1-(2,5-dimethoxyphenyl)-5-(furan-2-ylmethylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
1-(2,5-dimethoxyphenyl)-5-(2-furylmethylene)-2-thioxo-1,3-dihydropyrimidine-4,6-dione
346637-31-8 [RN]

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

A2541/0108140 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 92.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 30.22
    ACD/LogD (pH 7.4): -0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.73
    Polar Surface Area: 113 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 71.9±5.0 dyne/cm
    Molar Volume: 245.9±5.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  21.7
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -11.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2611
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1826  (months      )
   Biowin4 (Primary Survey Model) :   3.8958  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3460
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7489
 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):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (Koawin est  ): 13.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3322 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  174.7
      Log Koc:  2.242 

 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 = 1.468 (BCF = 29.4)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.757E+009  hours   (1.982E+008 days)
    Half-Life from Model Lake : 5.189E+010  hours   (2.162E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0246          1.32         1000       
   Water     15              1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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