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Search term: MF = 'C_{19}H_{17}ClN_{4}O_{2}S'
ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-2-[(2-methyl-4-quinolinyl)carbonyl]hydrazinecarbothioamide | C19H17ClN4O2S

N-(5-Chloro-2-methoxyphenyl)-2-[(2-methyl-4-quinolinyl)carbonyl]hydrazinecarbothioamide

  • Molecular FormulaC19H17ClN4O2S
  • Average mass400.882 Da
  • Monoisotopic mass400.076080 Da
  • ChemSpider ID1648977

More details:

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

4-Quinolinecarboxylic acid, 2-methyl-, 2-[[(5-chloro-2-methoxyphenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-2-[(2-methyl-4-chinolinyl)carbonyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-2-[(2-méthyl-4-quinoléinyl)carbonyl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-2-[(2-methyl-4-quinolinyl)carbonyl]hydrazinecarbothioamide [ACD/IUPAC Name]
MFCD04220296
N-({[(5-chloro-2-methoxyphenyl)amino]thioxomethyl}amino)(2-methyl(4-quinolyl))carboxamide
N-(5-chloro-2-methoxyphenyl)-2-[(2-methylquinolin-4-yl)carbonyl]hydrazinecarbothioamide
N-{[(5-CHLORO-2-METHOXYPHENYL)CARBAMOTHIOYL]AMINO}-2-METHYLQUINOLINE-4-CARBOXAMIDE

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

ZINC02853668 [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: 1.711
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 316.99
ACD/KOC (pH 5.5): 2123.83
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 251.90
ACD/KOC (pH 7.4): 1687.74
Polar Surface Area: 107 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 287.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.14E-011 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):  1.548
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.520E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -16.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9195  (months      )
   Biowin4 (Primary Survey Model) :   3.3180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4178
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1708
 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):  8.19E-009 Pa (6.14E-011 mm Hg)
  Log Koa (Koawin est  ): 20.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  2.95E+007 
   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 = 108.2861 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 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    :  6329
      Log Koc:  3.801 

 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 = 2.267 (BCF = 184.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.141E+014  hours   (3.392E+013 days)
    Half-Life from Model Lake : 8.881E+015  hours   (3.7E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.76e-007       2.37         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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