ChemSpider 2D Image | 3,4,5-Trimethoxy-N-{[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}benzamide | C23H20N4O5S

3,4,5-Trimethoxy-N-{[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}benzamide

  • Molecular FormulaC23H20N4O5S
  • Average mass464.494 Da
  • Monoisotopic mass464.115448 Da
  • ChemSpider ID968298

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

3,4,5-Trimethoxy-N-{[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-{[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-{[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[[(3-oxazolo[4,5-b]pyridin-2-ylphenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(3-Oxazolo[4,5-b]pyridin-2-yl-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea
3,4,5-trimethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
385390-16-9 [RN]
AGN-PC-0K12GF
AKOS000619330
BKQRMMLYFRFOCM-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15430120 [DBID]
BAS 02819190 [DBID]
ZINC00881699 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.674
    Molar Refractivity: 127.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.77
    ACD/KOC (pH 5.5): 890.03
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 71.77
    ACD/KOC (pH 7.4): 688.62
    Polar Surface Area: 140 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 339.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-016  (Modified Grain method)
    Subcooled liquid VP: 5.09E-013 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):  1.383
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -20.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3424
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8899  (months      )
   Biowin4 (Primary Survey Model) :   3.8198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2444
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 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):  6.79E-011 Pa (5.09E-013 mm Hg)
  Log Koa (Koawin est  ): 23.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E+004 
       Octanol/air (Koa) model:  1.12E+011 
   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 = 184.2000 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.968E+004
      Log Koc:  4.776 

 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 = 1.951 (BCF = 89.4)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.526E+018  hours   (3.552E+017 days)
    Half-Life from Model Lake : 9.301E+019  hours   (3.875E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       2.79e-009       1.39         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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