ChemSpider 2D Image | 2-(7-Chloro-4-quinolinyl)hydrazinecarbothioamide | C10H9ClN4S

2-(7-Chloro-4-quinolinyl)hydrazinecarbothioamide

  • Molecular FormulaC10H9ClN4S
  • Average mass252.723 Da
  • Monoisotopic mass252.023651 Da
  • ChemSpider ID3008474

More details:

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

2-(7-Chlor-4-chinolinyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-(7-Chloro-4-quinoléinyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
2-(7-Chloro-4-quinolinyl)hydrazinecarbothioamide [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(7-chloro-4-quinolinyl)- [ACD/Index Name]
(7-chloroquinolin-4-yl)aminothiourea
[(7-chloroquinolin-4-yl)amino]thiourea
2-(7-chloro-4-quinolinyl)-1-hydrazinecarbothioamide
93439-33-9 [RN]
MFCD03305523 [MDL number]

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

ZINC02513363 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 437.8±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.5±29.6 °C
    Index of Refraction: 1.805
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 8.98
    ACD/KOC (pH 5.5): 145.67
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.53
    ACD/KOC (pH 7.4): 235.73
    Polar Surface Area: 95 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 85.4±3.0 dyne/cm
    Molar Volume: 165.7±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 5.76E-006 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):  1.535e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.073E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -11.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.5239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6112
 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):  0.000768 Pa (5.76E-006 mm Hg)
  Log Koa (Koawin est  ): 13.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  4.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4737 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3969
      Log Koc:  3.599 

 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 = 0.365 (BCF = 2.315)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.698E+010  hours   (1.124E+009 days)
    Half-Life from Model Lake : 2.943E+011  hours   (1.226E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.84e-007       2.22         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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