ChemSpider 2D Image | MFCD00656591 | C15H13N3O2S

MFCD00656591

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID7864951

  • Double-bond stereo - Double-bond stereo

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

(2E)-5-Benzyl-2-[(2E)-(2-furylmethylene)hydrazono]-1,3-thiazolidin-4-one
(2Z)-5-Benzyl-2-[(2E)-(2-furylmethylene)hydrazono]-2,5-dihydro-1,3-thiazol-4-ol
2-furancarboxaldehyde, 2-[(2Z)-4-hydroxy-5-(phenylmethyl)-2(5H)-thiazolylidene]hydrazone
2-Furancarboxaldehyde, 2-[2-[(2E)-4-oxo-5-(phenylmethyl)-2-thiazolidinylidene]hydrazone]
2-Furancarboxaldehyde, 2-[2-[4,5-dihydro-4-oxo-5-(phenylmethyl)-2-thiazolyl]hydrazone] [ACD/Index Name]
5-Benzyl-2-[(2E)-2-(2-furylmethylen)hydrazino]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
5-Benzyl-2-[(2E)-2-(2-furylmethylene)hydrazino]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
5-Benzyl-2-[(2E)-2-(2-furylméthylène)hydrazino]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
MFCD00656591
(2E)-5-benzyl-2-[(2E)-(furan-2-ylmethylidene)hydrazinylidene]-1,3-thiazolidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00312418 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 453.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 227.9±26.5 °C
    Index of Refraction: 1.677
    Molar Refractivity: 83.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.76
    ACD/KOC (pH 5.5): 485.78
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.76
    ACD/KOC (pH 7.4): 485.84
    Polar Surface Area: 92 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 221.0±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.59E-007 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):  178.5
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  780.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -11.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7878
   Biowin2 (Non-Linear Model)     :   0.7566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1657
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2416
 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):  4.79E-005 Pa (3.59E-007 mm Hg)
  Log Koa (Koawin est  ): 13.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.1465 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.573E+005
      Log Koc:  5.981 

 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 = 0.960 (BCF = 9.124)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+010  hours   (7E+008 days)
    Half-Life from Model Lake : 1.833E+011  hours   (7.636E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       2.28e-006       1.42         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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