ChemSpider 2D Image | N-{[3-([1,3]Oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}acetamide | C15H12N4O2S

N-{[3-([1,3]Oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}acetamide

  • Molecular FormulaC15H12N4O2S
  • Average mass312.346 Da
  • Monoisotopic mass312.068085 Da
  • ChemSpider ID4959579

More details:

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

Acetamide, N-[[(3-oxazolo[4,5-b]pyridin-2-ylphenyl)amino]thioxomethyl]- [ACD/Index Name]
N-{[3-([1,3]Oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}acetamid [German] [ACD/IUPAC Name]
N-{[3-([1,3]Oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl}acetamide [ACD/IUPAC Name]
N-{[3-([1,3]Oxazolo[4,5-b]pyridin-2-yl)phényl]carbamothioyl}acétamide [French] [ACD/IUPAC Name]
1-Acetyl-3-(3-oxazolo[4,5-b]pyridin-2-yl-phenyl)-thiourea
900749-88-4 [RN]
AC1O5FO2
AGN-PC-0LTPI6
AKOS000478686
Ambcb9013800
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06701153 [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: 1.714
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.57
    ACD/KOC (pH 5.5): 188.28
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.52
    ACD/KOC (pH 7.4): 187.25
    Polar Surface Area: 112 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 71.8±3.0 dyne/cm
    Molar Volume: 221.5±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 2.9E-009 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):  191.1
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -15.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0191
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0941
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0472
 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):  3.87E-007 Pa (2.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76 
       Octanol/air (Koa) model:  1.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3443 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3791
      Log Koc:  3.579 

 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 = 0.865 (BCF = 7.323)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+014  hours   (1.191E+013 days)
    Half-Life from Model Lake : 3.118E+015  hours   (1.299E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.61e-008       2.69         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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