ChemSpider 2D Image | Thieno[2,3-b]quinoline-2-carbohydrazide | C12H9N3OS

Thieno[2,3-b]quinoline-2-carbohydrazide

  • Molecular FormulaC12H9N3OS
  • Average mass243.284 Da
  • Monoisotopic mass243.046631 Da
  • ChemSpider ID1226215

More details:

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

Thieno[2,3-b]chinolin-2-carbohydrazid [German] [ACD/IUPAC Name]
Thiéno[2,3-b]quinoléine-2-carbohydrazide [French] [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carbohydrazide [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carboxylic acid, hydrazide [ACD/Index Name]
478079-37-7 [RN]
MFCD02571599 [MDL number]
Thieno[2,3-b]quinoline-2-carboxylic acid, hydrazide (9CI)

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

ZINC01399182 [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: 1.788
    Molar Refractivity: 70.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.50
    ACD/KOC (pH 5.5): 186.91
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.58
    ACD/KOC (pH 7.4): 188.28
    Polar Surface Area: 96 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 75.4±3.0 dyne/cm
    Molar Volume: 167.9±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  100.5
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5563e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.173E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -14.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6317
   Biowin2 (Non-Linear Model)     :   0.3903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3353
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  1.31E-005 Pa (9.8E-008 mm Hg)
  Log Koa (Koawin est  ): 16.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  3.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8839 E-12 cm3/molecule-sec
      Half-Life =     0.830 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6661
      Log Koc:  3.824 

 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 = 0.471 (BCF = 2.958)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+013  hours   (6.069E+011 days)
    Half-Life from Model Lake : 1.589E+014  hours   (6.62E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       9.36e-009       19.9         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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