ChemSpider 2D Image | N'-[(4-Chlorophenyl)sulfonyl]-4-hydroxy-2-oxo-1-propyl-1,2-dihydro-3-quinolinecarbohydrazide | C19H18ClN3O5S

N'-[(4-Chlorophenyl)sulfonyl]-4-hydroxy-2-oxo-1-propyl-1,2-dihydro-3-quinolinecarbohydrazide

  • Molecular FormulaC19H18ClN3O5S
  • Average mass435.881 Da
  • Monoisotopic mass435.065582 Da
  • ChemSpider ID17748508

More details:

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

3-Quinolinecarboxylic acid, 1,2-dihydro-4-hydroxy-2-oxo-1-propyl-, 2-[(4-chlorophenyl)sulfonyl]hydrazide [ACD/Index Name]
N'-[(4-Chlorophényl)sulfonyl]-4-hydroxy-2-oxo-1-propyl-1,2-dihydro-3-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(4-Chlorophenyl)sulfonyl]-4-hydroxy-2-oxo-1-propyl-1,2-dihydro-3-quinolinecarbohydrazide [ACD/IUPAC Name]
N'-[(4-chlorophenyl)sulfonyl]-4-hydroxy-2-oxo-1-propyl-1,2-dihydroquinoline-3-carbohydrazide
N'-[(4-Chlorphenyl)sulfonyl]-4-hydroxy-2-oxo-1-propyl-1,2-dihydro-3-chinolincarbohydrazid [German] [ACD/IUPAC Name]
331963-77-0 [RN]
4-chloro-N'-[(4-hydroxy-2-oxo-1-propyl-1,2-dihydroquinolin-3-yl)carbonyl]benzenesulfonohydrazide
AC1MJP1L
AGN-PC-0AAIX7
AKOS000624539
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00693373 [DBID]
MLS000553796 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 107.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 27.96
    ACD/LogD (pH 7.4): -1.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 124 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 294.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-020  (Modified Grain method)
    Subcooled liquid VP: 9.28E-017 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):  33.35
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  949.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -16.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7265
   Biowin2 (Non-Linear Model)     :   0.1998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1351  (months      )
   Biowin4 (Primary Survey Model) :   3.3884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4987
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7923
 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):  1.24E-014 Pa (9.28E-017 mm Hg)
  Log Koa (Koawin est  ): 18.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+008 
       Octanol/air (Koa) model:  1.66E+006 
   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 =  37.1080 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.459 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  488.5
      Log Koc:  2.689 

 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 = 0.868 (BCF = 7.38)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.071E+015  hours   (1.28E+014 days)
    Half-Life from Model Lake :  3.35E+016  hours   (1.396E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0236          0.943        1000       
   Water     26.2            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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