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Search term: MF = 'C_{22}H_{20}ClN_{3}O_{3}S'
ChemSpider 2D Image | N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-2-naphthalenesulfonamide | C22H20ClN3O3S

N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-2-naphthalenesulfonamide

  • Molecular FormulaC22H20ClN3O3S
  • Average mass441.931 Da
  • Monoisotopic mass441.091400 Da
  • ChemSpider ID1090369

More details:

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

2-Naphthalenesulfonamide, N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-methylethyl)- [ACD/Index Name]
N-{[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]méthyl}-N-isopropyl-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropylnaphthalene-2-sulfonamide
N-{[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
709008-88-8 [RN]
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylnaphthalene-2-sulfonamide
N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)naphthalene-2-sulfonamide
Naphthalene-2-sulfonic acid [3-(4-chloro-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-isopropyl-amide

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

ZINC01124072 [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: 617.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.4±34.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 117.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8358.46
    ACD/KOC (pH 5.5): 22338.20
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8358.46
    ACD/KOC (pH 7.4): 22338.20
    Polar Surface Area: 85 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 329.7±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-010 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):  0.094
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.646E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3547
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0160  (months      )
   Biowin4 (Primary Survey Model) :   3.0448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6116
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9482
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 14.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  81.8 
   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 =  36.6698 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.500 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    :  1.366E+006
      Log Koc:  6.136 

 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 = 3.133 (BCF = 1358)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.756E+008  hours   (7.316E+006 days)
    Half-Life from Model Lake : 1.915E+009  hours   (7.981E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.065           7            1000       
   Water     7.56            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  22.1            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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