ChemSpider 2D Image | Atibeprone | C17H18N2O3S

Atibeprone

  • Molecular FormulaC17H18N2O3S
  • Average mass330.401 Da
  • Monoisotopic mass330.103821 Da
  • ChemSpider ID156109

More details:






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

153420-96-3 [RN]
2H-1-Benzopyran-2-one, 3,4-dimethyl-7-[[5-(1-methylethyl)-1,3,4-thiadiazol-2-yl]methoxy]- [ACD/Index Name]
3,4-Dimethyl-7-(((5-(1-methylethyl)-1,3,4-thiadiazol-2-yl)methyl)oxy)-2H-chromen-2-one
7-[(5-Isopropyl-1,3,4-thiadiazol-2-yl)methoxy]-3,4-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(5-Isopropyl-1,3,4-thiadiazol-2-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
7-[(5-Isopropyl-1,3,4-thiadiazol-2-yl)méthoxy]-3,4-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-[(5-Isopropyl-1,3,4-thiadiazol-2-yl)methoxy]-3,4-dimethylcoumarin
Atibeprone [INN] [Wiki]
3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one
3,4-dimethyl-7-{[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]methoxy}-2H-chromen-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 532.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.13
ACD/KOC (pH 5.5): 1879.14
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.13
ACD/KOC (pH 7.4): 1879.15
Polar Surface Area: 90 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 263.8±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-010  (Modified Grain method)
    Subcooled liquid VP: 4.01E-008 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):  289.1
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.617E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -6.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4717
   Biowin2 (Non-Linear Model)     :   0.3880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0292
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1231
 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):  5.35E-006 Pa (4.01E-008 mm Hg)
  Log Koa (Koawin est  ): 8.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.0094 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.6318 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.323 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  491.7
      Log Koc:  2.692 

 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 = 0.606 (BCF = 4.039)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.19E+005  hours   (1.746E+004 days)
    Half-Life from Model Lake : 4.571E+006  hours   (1.905E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0251          0.414        1000       
   Water     36              900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 766 hr




                    

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