ChemSpider 2D Image | N'-(4-Methylbenzoyl)thieno[2,3-b]quinoline-2-carbohydrazide | C20H15N3O2S

N'-(4-Methylbenzoyl)thieno[2,3-b]quinoline-2-carbohydrazide

  • Molecular FormulaC20H15N3O2S
  • Average mass361.417 Da
  • Monoisotopic mass361.088501 Da
  • ChemSpider ID1226216

More details:

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

N'-(4-Methylbenzoyl)thieno[2,3-b]chinolin-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-(4-Méthylbenzoyl)thiéno[2,3-b]quinoléine-2-carbohydrazide [French] [ACD/IUPAC Name]
N'-(4-Methylbenzoyl)thieno[2,3-b]quinoline-2-carbohydrazide [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carboxylic acid, 2-(4-methylbenzoyl)hydrazide [ACD/Index Name]
478079-40-2 [RN]
4-methyl-N'-{thieno[2,3-b]quinoline-2-carbonyl}benzohydrazide
MFCD02571600 [MDL number]
N'-p-toluoylthieno[2,3-b]quinoline-2-carbohydrazide

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

Bionet1_004602 [DBID]
MLS000546588 [DBID]
SMR000179986 [DBID]
ZINC01399183 [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: 680.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.6±31.5 °C
    Index of Refraction: 1.726
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 307.02
    ACD/KOC (pH 5.5): 2095.81
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 307.51
    ACD/KOC (pH 7.4): 2099.13
    Polar Surface Area: 99 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 265.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-015  (Modified Grain method)
    Subcooled liquid VP: 3.39E-012 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):  0.1876
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  479.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -14.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.1756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6124
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4900
 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):  4.52E-010 Pa (3.39E-012 mm Hg)
  Log Koa (Koawin est  ): 18.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E+003 
       Octanol/air (Koa) model:  6.93E+005 
   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 =  23.1601 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.542 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    :  8.349E+004
      Log Koc:  4.922 

 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 = 2.311 (BCF = 204.7)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+013  hours   (6.588E+011 days)
    Half-Life from Model Lake : 1.725E+014  hours   (7.187E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.000273        11.1         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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