ChemSpider 2D Image | 3-(5-{[4-(4-Chlorophenoxy)phenyl]amino}-1,3,4-thiadiazol-2-yl)-5-(hydroxymethyl)-8-methyl-2H-pyrano[2,3-c]pyridin-2-one | C24H17ClN4O4S

3-(5-{[4-(4-Chlorophenoxy)phenyl]amino}-1,3,4-thiadiazol-2-yl)-5-(hydroxymethyl)-8-methyl-2H-pyrano[2,3-c]pyridin-2-one

  • Molecular FormulaC24H17ClN4O4S
  • Average mass492.934 Da
  • Monoisotopic mass492.065918 Da
  • ChemSpider ID3623964

More details:

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

2H-Pyrano[2,3-c]pyridin-2-one, 3-[5-[[4-(4-chlorophenoxy)phenyl]amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methyl- [ACD/Index Name]
3-(5-{[4-(4-Chlorophenoxy)phenyl]amino}-1,3,4-thiadiazol-2-yl)-5-(hydroxymethyl)-8-methyl-2H-pyrano[2,3-c]pyridin-2-one [ACD/IUPAC Name]
3-(5-{[4-(4-Chlorophénoxy)phényl]amino}-1,3,4-thiadiazol-2-yl)-5-(hydroxyméthyl)-8-méthyl-2H-pyrano[2,3-c]pyridin-2-one [French] [ACD/IUPAC Name]
3-(5-{[4-(4-Chlorphenoxy)phenyl]amino}-1,3,4-thiadiazol-2-yl)-5-(hydroxymethyl)-8-methyl-2H-pyrano[2,3-c]pyridin-2-on [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 731.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 396.4±35.7 °C
Index of Refraction: 1.718
Molar Refractivity: 128.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 779.56
ACD/KOC (pH 5.5): 4088.09
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 779.97
ACD/KOC (pH 7.4): 4090.24
Polar Surface Area: 135 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 77.6±3.0 dyne/cm
Molar Volume: 327.1±3.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-020  (Modified Grain method)
    Subcooled liquid VP: 2.63E-017 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):  0.3961
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.948 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.440E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -21.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4616
   Biowin2 (Non-Linear Model)     :   0.1781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2111  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0318
 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):  3.51E-015 Pa (2.63E-017 mm Hg)
  Log Koa (Koawin est  ): 25.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+008 
       Octanol/air (Koa) model:  2.68E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6879 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.517E+004
      Log Koc:  4.181 

 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 = 1.628 (BCF = 42.42)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.831E+019  hours   (3.263E+018 days)
    Half-Life from Model Lake : 8.543E+020  hours   (3.559E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       2.37e-006       0.664        1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 8e+003 hr

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