ChemSpider 2D Image | N'-[(E)-2-Thienylmethylene]-6-quinolinecarbohydrazide | C15H11N3OS

N'-[(E)-2-Thienylmethylene]-6-quinolinecarbohydrazide

  • Molecular FormulaC15H11N3OS
  • Average mass281.332 Da
  • Monoisotopic mass281.062286 Da
  • ChemSpider ID7836825

  • Double-bond stereo - Double-bond stereo

More details:

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

6-Quinolinecarboxylic acid, 2-[(1E)-2-thienylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-2-Thienylmethylen]-6-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-2-Thiénylméthylène]-6-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-2-Thienylmethylene]-6-quinolinecarbohydrazide [ACD/IUPAC Name]
866018-92-0 [RN]
MFCD03787129 [MDL number]
N'-[(1E)-(thiophen-2-yl)methylidene]quinoline-6-carbohydrazide
N'-[(E)-2-thienylmethylidene]-6-quinolinecarbohydrazide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 55.89
ACD/KOC (pH 5.5): 614.42
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.65
ACD/KOC (pH 7.4): 633.78
Polar Surface Area: 83 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 214.5±7.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-010  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  70.43
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  954.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6136
   Biowin2 (Non-Linear Model)     :   0.2717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0606
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0103
 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):  6.96E-006 Pa (5.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6241 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.45E+004
      Log Koc:  4.648 

 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 = 1.418 (BCF = 26.2)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.958E+010  hours   (1.232E+009 days)
    Half-Life from Model Lake : 3.227E+011  hours   (1.345E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       6.36e-006       6.32         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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