ChemSpider 2D Image | 3-Amino-N'-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thieno[2,3-b]pyridine-2-carbohydrazide | C19H17N5O4S

3-Amino-N'-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thieno[2,3-b]pyridine-2-carbohydrazide

  • Molecular FormulaC19H17N5O4S
  • Average mass411.434 Da
  • Monoisotopic mass411.100128 Da
  • ChemSpider ID12266235

More details:

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

3-Amino-N'-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thieno[2,3-b]pyridin-2-carbohydrazid [German] [ACD/IUPAC Name]
3-Amino-N'-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thieno[2,3-b]pyridine-2-carbohydrazide [ACD/IUPAC Name]
3-Amino-N'-[1-(4-méthoxyphényl)-2,5-dioxo-3-pyrrolidinyl]thiéno[2,3-b]pyridine-2-carbohydrazide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxylic acid, 3-amino-, 2-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]hydrazide [ACD/Index Name]
3-amino-N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carbohydrazide
3-Amino-thieno[2,3-b]pyridine-2-carboxylic acid N'-[1-(4-methoxy-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-hydrazide
956538-11-7 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 736.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.5±3.0 kJ/mol
    Flash Point: 399.5±32.9 °C
    Index of Refraction: 1.737
    Molar Refractivity: 107.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.68
    ACD/KOC (pH 5.5): 47.54
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.09
    ACD/KOC (pH 7.4): 58.85
    Polar Surface Area: 155 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 86.6±5.0 dyne/cm
    Molar Volume: 267.7±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-018  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  582.5
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8617e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.903E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -22.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4498
   Biowin2 (Non-Linear Model)     :   0.0764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0969  (months      )
   Biowin4 (Primary Survey Model) :   3.2229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7572
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0919
 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):  1.44E-012 Pa (1.08E-014 mm Hg)
  Log Koa (Koawin est  ): 21.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+006 
       Octanol/air (Koa) model:  9.79E+008 
   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 = 292.9584 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.287 Min
   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    :  4961
      Log Koc:  3.696 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+021  hours   (4.758E+019 days)
    Half-Life from Model Lake : 1.246E+022  hours   (5.191E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.69e-009       0.876        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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