ChemSpider 2D Image | 2-(8-Quinolinylsulfanyl)acetohydrazide | C11H11N3OS

2-(8-Quinolinylsulfanyl)acetohydrazide

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID684711

More details:






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

2-(8-Chinolinylsulfanyl)acetohydrazid [German] [ACD/IUPAC Name]
2-(8-Quinoléinylsulfanyl)acétohydrazide [French] [ACD/IUPAC Name]
2-(8-Quinolinylsulfanyl)acetohydrazide [ACD/IUPAC Name]
Acetic acid, 2-(8-quinolinylthio)-, hydrazide [ACD/Index Name]
(Quinolin-8-ylsulfanyl)-acetic acid hydrazide
121643-10-5 [RN]
2-(8-quinolylthio)acetohydrazide
2-(quinolin-8-ylsulfanyl)acetohydrazide
2-(quinolin-8-ylthio)acetohydrazide
2-quinolin-8-ylsulfanylacetohydrazide
More...

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

BAS 00867839 [DBID]
MLS000556292 [DBID]
SMR000147609 [DBID]
ZINC00278538 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 502.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.8±24.6 °C
Index of Refraction: 1.702
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.99
ACD/KOC (pH 5.5): 76.15
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.72
Polar Surface Area: 93 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 172.5±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 6.07E-007 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):  1.368e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -15.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.4246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2562
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2895
 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):  8.09E-005 Pa (6.07E-007 mm Hg)
  Log Koa (Koawin est  ): 15.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7495 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9212
      Log Koc:  3.964 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.041E+013  hours   (2.934E+012 days)
    Half-Life from Model Lake : 7.682E+014  hours   (3.201E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       4.94e-010       2.99         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr




                    

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