ChemSpider 2D Image | N-(3-Chloro-4-methoxyphenyl)-N-[2-(2-cyclooctylidenehydrazino)-2-oxoethyl]benzenesulfonamide | C23H28ClN3O4S

N-(3-Chloro-4-methoxyphenyl)-N-[2-(2-cyclooctylidenehydrazino)-2-oxoethyl]benzenesulfonamide

  • Molecular FormulaC23H28ClN3O4S
  • Average mass478.004 Da
  • Monoisotopic mass477.148895 Da
  • ChemSpider ID894772

More details:

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

N-(3-Chlor-4-methoxyphenyl)-N-[2-(2-cyclooctylidenhydrazino)-2-oxoethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methoxyphenyl)-N-[2-(2-cyclooctylidenehydrazino)-2-oxoethyl]benzenesulfonamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthoxyphényl)-N-[2-(2-cyclooctylidènehydrazino)-2-oxoéthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
2-[(3-chloro-4-methoxyphenyl)(phenylsulfonyl)amino]-N-(cyclooctylideneazamethyl)acetamide
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide
309939-47-7 [RN]
AC1LKEC0
AGN-PC-0JZQJX
CHEMBL1519416
HMS2183D09
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1710/0072894 [DBID]
AG-205/37007361 [DBID]
MLS000541072 [DBID]
SMR000161929 [DBID]
ZINC00714479 [DBID]

    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: 1.605
    Molar Refractivity: 127.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1223.10
    ACD/KOC (pH 5.5): 5642.01
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1224.78
    ACD/KOC (pH 7.4): 5649.73
    Polar Surface Area: 96 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 369.7±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-015  (Modified Grain method)
    Subcooled liquid VP: 5.1E-012 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):  0.00466
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -9.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5976
   Biowin2 (Non-Linear Model)     :   0.1484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9001  (months      )
   Biowin4 (Primary Survey Model) :   3.0748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2549
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8271
 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):  6.8E-010 Pa (5.1E-012 mm Hg)
  Log Koa (Koawin est  ): 15.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E+003 
       Octanol/air (Koa) model:  1.92E+003 
   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 =  30.7079 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.180 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    :  3.658E+005
      Log Koc:  5.563 

 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 = 4.103 (BCF = 1.268e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+008  hours   (9.822E+006 days)
    Half-Life from Model Lake : 2.572E+009  hours   (1.072E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0604          8.36         1000       
   Water     2.24            1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 4.44e+003 hr

    Click to predict properties on the Chemicalize site


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