ChemSpider 2D Image | MFCD03296026 | C21H20N4O4S2

MFCD03296026

  • Molecular FormulaC21H20N4O4S2
  • Average mass456.538 Da
  • Monoisotopic mass456.092590 Da
  • ChemSpider ID1608890

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2-Furylmethyl)amino]-3-{(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(2-Furylmethyl)amino]-3-{(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-[(2-Furylméthyl)amino]-3-{(Z)-[3-(3-méthoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène]méthyl}-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-[(2-furanylmethyl)amino]-3-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]- [ACD/Index Name]
MFCD03296026
(5Z)-5-[(2-{[(furan-2-yl)methyl]amino}-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
2-[(furan-2-ylmethyl)amino]-3-{(Z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
489403-20-5 [RN]
5-({2-[(2-furylmethyl)amino]-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}methylene)-3-(3-methoxypropyl)-2-thioxo-1,3-thiazolidin-4-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 530.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±32.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 122.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.99
    ACD/KOC (pH 5.5): 56.89
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.99
    ACD/KOC (pH 7.4): 56.89
    Polar Surface Area: 145 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 317.2±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-016  (Modified Grain method)
    Subcooled liquid VP: 2.78E-013 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):  60.15
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4599e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.3987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0976  (months      )
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2095
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0425
 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):  3.71E-011 Pa (2.78E-013 mm Hg)
  Log Koa (Koawin est  ): 13.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+004 
       Octanol/air (Koa) model:  5.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.3595 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.894 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 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    :  1.08E+004
      Log Koc:  4.034 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+012  hours   (4.273E+010 days)
    Half-Life from Model Lake : 1.119E+013  hours   (4.661E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0335          0.791        1000       
   Water     53              1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 837 hr

    Click to predict properties on the Chemicalize site


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