Found 229 results

Search term: MF = 'C_{22}H_{24}ClNO_{5}S'
ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-N-(1,1-dioxido-2,3-dihydro-3-thiophenyl)-3,4-diethoxybenzamide | C22H24ClNO5S

N-(3-Chloro-4-methylphenyl)-N-(1,1-dioxido-2,3-dihydro-3-thiophenyl)-3,4-diethoxybenzamide

  • Molecular FormulaC22H24ClNO5S
  • Average mass449.948 Da
  • Monoisotopic mass449.106384 Da
  • ChemSpider ID18372055

More details:

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

Benzamide, N-(3-chloro-4-methylphenyl)-N-(2,3-dihydro-1,1-dioxido-3-thienyl)-3,4-diethoxy- [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-N-(1,1-dioxido-2,3-dihydro-3-thiophenyl)-3,4-diethoxybenzamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-N-(1,1-dioxido-2,3-dihydro-3-thiophenyl)-3,4-diethoxybenzamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-N-(1,1-dioxydo-2,3-dihydro-3-thiophényl)-3,4-diéthoxybenzamide [French] [ACD/IUPAC Name]
863007-95-8 [RN]
N-(3-chloro-4-methylphenyl)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-3,4-diethoxybenzamide
N-(3-chloro-4-methylphenyl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3,4-diethoxybenzamide
N-(3-chloro-4-methylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4-diethoxybenzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 671.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.0±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.35
    ACD/KOC (pH 5.5): 1880.27
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.35
    ACD/KOC (pH 7.4): 1880.27
    Polar Surface Area: 81 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 340.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  4.177
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36134 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8796
   Biowin2 (Non-Linear Model)     :   0.9144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7529  (months      )
   Biowin4 (Primary Survey Model) :   3.3244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1318
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0572
 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):  5.27E-008 Pa (3.95E-010 mm Hg)
  Log Koa (Koawin est  ): 15.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57 
       Octanol/air (Koa) model:  283 
   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 = 108.5430 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  6602
      Log Koc:  3.820 

 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 = 1.602 (BCF = 39.96)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     6E+010  hours   (2.5E+009 days)
    Half-Life from Model Lake : 6.545E+011  hours   (2.727E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00039         2.15         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.264           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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