ChemSpider 2D Image | N-(4-Chloro-1,1-dioxidotetrahydro-3-thiophenyl)-2-[(4-methylphenoxy)methyl]benzamide | C19H20ClNO4S

N-(4-Chloro-1,1-dioxidotetrahydro-3-thiophenyl)-2-[(4-methylphenoxy)methyl]benzamide

  • Molecular FormulaC19H20ClNO4S
  • Average mass393.884 Da
  • Monoisotopic mass393.080170 Da
  • ChemSpider ID4465440

More details:

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

Benzamide, N-(4-chlorotetrahydro-1,1-dioxido-3-thienyl)-2-[(4-methylphenoxy)methyl]- [ACD/Index Name]
N-(4-Chlor-1,1-dioxidotetrahydro-3-thiophenyl)-2-[(4-methylphenoxy)methyl]benzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-1,1-dioxidotetrahydro-3-thiophenyl)-2-[(4-methylphenoxy)methyl]benzamide [ACD/IUPAC Name]
N-(4-Chloro-1,1-dioxydotétrahydro-3-thiophényl)-2-[(4-méthylphénoxy)méthyl]benzamide [French] [ACD/IUPAC Name]
727368-52-7 [RN]
MFCD06191435
N-(4-chloro-1,1-dioxidotetrahydro-3-thienyl)-2-[(4-methylphenoxy)methyl]benzamide
N-(4-chloro-1,1-dioxidotetrahydrothiophen-3-yl)-2-[(4-methylphenoxy)methyl]benzamide
N-(4-chloro-1,1-dioxothiolan-3-yl){2-[(4-methylphenoxy)methyl]phenyl}carboxamide
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(4-methylphenoxy)methyl]benzamide

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

A4074/0173594 [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: 665.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 356.1±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 100.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.92
    ACD/KOC (pH 5.5): 442.73
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.92
    ACD/KOC (pH 7.4): 442.72
    Polar Surface Area: 81 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 57.8±5.0 dyne/cm
    Molar Volume: 287.7±5.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-012  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  20.97
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.660E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -13.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8454
   Biowin2 (Non-Linear Model)     :   0.7464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9684  (months      )
   Biowin4 (Primary Survey Model) :   3.3929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0209
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8721
 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):  7.17E-008 Pa (5.38E-010 mm Hg)
  Log Koa (Koawin est  ): 16.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.8 
       Octanol/air (Koa) model:  3.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9923 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.731 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    :  1.667E+004
      Log Koc:  4.222 

 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 = 1.286 (BCF = 19.3)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.956E+012  hours   (8.151E+010 days)
    Half-Life from Model Lake : 2.134E+013  hours   (8.892E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       8.99e-006       5.46         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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