ChemSpider 2D Image | 5-Furfurylidene-2-Thiobarbituric Acid | C9H6N2O3S

5-Furfurylidene-2-Thiobarbituric Acid

  • Molecular FormulaC9H6N2O3S
  • Average mass222.221 Da
  • Monoisotopic mass222.009918 Da
  • ChemSpider ID589263

More details:

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

2(5H)-pyrimidinethione, 5-(2-furanylmethylene)-4,6-dihydroxy-
27430-18-8 [RN]
4,6(1H,5H)-Pyrimidinedione, 5-(2-furanylmethylene)dihydro-2-thioxo- [ACD/Index Name]
5-(2-Furylmethylen)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-(2-Furylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-(2-Furylméthylène)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-(2-Furylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
5-(2-furylmethylidene)-2-thioxohexahydropyrimidine-4,6-dione
5-Furfurylidene-2-Thiobarbituric Acid
(5E)-5-(furan-2-ylmethylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00020968 [DBID]
BAS 00393659 [DBID]
NSC96626 [DBID]
SDCCGMLS-0065342.P001 [DBID]
ZINC00039771 [DBID]
ZINC00055494 [DBID]
ZINC00136831 [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: 1.685
    Molar Refractivity: 54.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.95
    ACD/LogD (pH 7.4): -1.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 103 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 77.7±5.0 dyne/cm
    Molar Volume: 143.8±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  4409
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.876E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0621
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3351
   Biowin6 (MITI Non-Linear Model):   0.1507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6595
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 10.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  0.00499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7216 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.149 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.34
      Log Koc:  1.710 

 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 = 0.094 (BCF = 1.242)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.766E+007  hours   (2.819E+006 days)
    Half-Life from Model Lake : 7.381E+008  hours   (3.075E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0181          3.24         1000       
   Water     40.9            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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