ChemSpider 2D Image | 2-(2-{[(4-Chlorophenyl)carbamoyl]amino}-1,3-thiazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide | C20H20ClN5O4S2

2-(2-{[(4-Chlorophenyl)carbamoyl]amino}-1,3-thiazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

  • Molecular FormulaC20H20ClN5O4S2
  • Average mass493.987 Da
  • Monoisotopic mass493.064514 Da
  • ChemSpider ID20814477

More details:

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

2-(2-{[(4-Chlorophenyl)carbamoyl]amino}-1,3-thiazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(2-{[(4-Chlorophényl)carbamoyl]amino}-1,3-thiazol-4-yl)-N-[2-(4-sulfamoylphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-(2-{[(4-Chlorphenyl)carbamoyl]amino}-1,3-thiazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
4-Thiazoleacetamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-2-[[[(4-chlorophenyl)amino]carbonyl]amino]- [ACD/Index Name]
2-(2-(3-(4-chlorophenyl)ureido)thiazol-4-yl)-N-(4-sulfamoylphenethyl)acetamide
921469-83-2 [RN]

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

Density: 1.5±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 123.7±0.0 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 13.42
ACD/KOC (pH 5.5): 208.74
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.35
Polar Surface Area: 180 Å2
Polarizability: 49.0±0.0 10-24cm3
Surface Tension: 78.5±0.0 dyne/cm
Molar Volume: 325.9±0.0 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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-018  (Modified Grain method)
    Subcooled liquid VP: 8.45E-015 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):  2.332
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.696E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -23.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.1019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6970  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6127
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2105
 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):  1.13E-012 Pa (8.45E-015 mm Hg)
  Log Koa (Koawin est  ): 26.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+006 
       Octanol/air (Koa) model:  3.03E+013 
   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 =  31.2496 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.107 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    :  1.456E+005
      Log Koc:  5.163 

 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 = 1.577 (BCF = 37.79)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.189E+021  hours   (2.996E+020 days)
    Half-Life from Model Lake : 7.843E+022  hours   (3.268E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       1.11e-010       8.22         1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

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