ChemSpider 2D Image | N-(2-Carbamoylphenyl)-2-chloro-5-(4,4-dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)benzamide | C19H18ClN3O5S

N-(2-Carbamoylphenyl)-2-chloro-5-(4,4-dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)benzamide

  • Molecular FormulaC19H18ClN3O5S
  • Average mass435.881 Da
  • Monoisotopic mass435.065582 Da
  • ChemSpider ID21369359

More details:

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

Benzamide, N-[2-(aminocarbonyl)phenyl]-2-chloro-5-(4,4-dimethyl-1,1-dioxido-3-oxo-2-isothiazolidinyl)- [ACD/Index Name]
N-(2-Carbamoylphenyl)-2-chlor-5-(4,4-dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)benzamid [German] [ACD/IUPAC Name]
N-(2-Carbamoylphenyl)-2-chloro-5-(4,4-dimethyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)benzamide [ACD/IUPAC Name]
N-(2-Carbamoylphényl)-2-chloro-5-(4,4-diméthyl-3-oxo-1,1-dioxydo-1,2-thiazolidin-2-yl)benzamide [French] [ACD/IUPAC Name]
2-{[5-(4,4-dimethyl-1,1,3-trioxo(2,4,5-trihydroisothiazol-2-yl))-2-chlorophenyl]carbonylamino}benzamide
919644-95-4 [RN]
AGN-PC-04GLMS
AKOS003068478
MCULE-2469247158
MolPort-006-804-905
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    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: 1.645
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.40
    ACD/KOC (pH 5.5): 100.54
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.40
    ACD/KOC (pH 7.4): 100.54
    Polar Surface Area: 135 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 295.0±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-017  (Modified Grain method)
    Subcooled liquid VP: 5.73E-014 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):  38.28
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.839E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -15.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.1770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7088  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1795
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9833
 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):  7.64E-012 Pa (5.73E-014 mm Hg)
  Log Koa (Koawin est  ): 17.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+005 
       Octanol/air (Koa) model:  1.87E+005 
   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 =  34.0915 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.765 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    :  758.5
      Log Koc:  2.880 

 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 = 0.814 (BCF = 6.516)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.075E+014  hours   (1.698E+013 days)
    Half-Life from Model Lake : 4.445E+015  hours   (1.852E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000536        7.53         1000       
   Water     24.2            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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