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ChemSpider 2D Image | 2-(5-Ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C23H19N3O5S

2-(5-Ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID3894527

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,2-dihydro-1-(4-hydroxy-3-methoxyphenyl)-7-methyl- [ACD/Index Name]
2-(5-Ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-(5-Ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-(5-Éthyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxy-3-méthoxyphényl)-7-méthyl-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [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: 656.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 350.9±34.3 °C
Index of Refraction: 1.714
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.65
ACD/KOC (pH 5.5): 944.50
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.12
ACD/KOC (pH 7.4): 939.56
Polar Surface Area: 130 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 295.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-017  (Modified Grain method)
    Subcooled liquid VP: 3.89E-014 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):  2.406
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8835 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.464E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -19.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2395
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9196  (months      )
   Biowin4 (Primary Survey Model) :   3.4393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1001
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8791
 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):  5.19E-012 Pa (3.89E-014 mm Hg)
  Log Koa (Koawin est  ): 22.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E+005 
       Octanol/air (Koa) model:  1.5E+010 
   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 =  80.6248 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 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    :  4096
      Log Koc:  3.612 

 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 = 0.980 (BCF = 9.556)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+018  hours   (6.924E+016 days)
    Half-Life from Model Lake : 1.813E+019  hours   (7.553E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.84e-007       1.92         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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