ChemSpider 2D Image | MFCD03141642 | C20H16N4O3S2

MFCD03141642

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID4666316

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(Allylamino)-3-{(Z)-[3-(2-furylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-(Allylamino)-3-{(Z)-[3-(2-furylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-(Allylamino)-3-{(Z)-[3-(2-furylméthyl)-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, 3-[(Z)-[3-(2-furanylmethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-2-(2-propen-1-ylamino)- [ACD/Index Name]
MFCD03141642
(5Z)-3-[(furan-2-yl)methyl]-5-({4-oxo-2-[(prop-2-en-1-yl)amino]-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
3-{(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2-(prop-2-en-1-ylamino)-4H-pyrido[1,2-a]pyrimidin-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: 498.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.4±31.5 °C
Index of Refraction: 1.722
Molar Refractivity: 116.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 72.95
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 72.96
Polar Surface Area: 136 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 294.7±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-015  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  567.1
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25701 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 :   7.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -11.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1196
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1771  (months      )
   Biowin4 (Primary Survey Model) :   3.6894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1963
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9782
 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):  1.67E-010 Pa (1.25E-012 mm Hg)
  Log Koa (Koawin est  ): 12.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+004 
       Octanol/air (Koa) model:  0.371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.9205 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.848 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.820000 E-17 cm3/molecule-sec
      Half-Life =     0.406 Days (at 7E11 mol/cm3)
      Half-Life =      9.753 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    :  5.837E+004
      Log Koc:  4.766 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.556E+010  hours   (6.485E+008 days)
    Half-Life from Model Lake : 1.698E+011  hours   (7.075E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0433          0.735        1000       
   Water     52.5            1.44e+003    1000       
   Soil      47.3            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 766 hr

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