Found 882 results

Search term: MF = 'C_{22}H_{19}N_{3}O_{4}S_{2}'
ChemSpider 2D Image | N-(1,3-Benzothiazol-2-yl)-2-{4-[methyl(phenylsulfonyl)amino]phenoxy}acetamide | C22H19N3O4S2

N-(1,3-Benzothiazol-2-yl)-2-{4-[methyl(phenylsulfonyl)amino]phenoxy}acetamide

  • Molecular FormulaC22H19N3O4S2
  • Average mass453.534 Da
  • Monoisotopic mass453.081696 Da
  • ChemSpider ID1807499

More details:

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

2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
Acetamide, N-2-benzothiazolyl-2-[4-[methyl(phenylsulfonyl)amino]phenoxy]- [ACD/Index Name]
N-(1,3-Benzothiazol-2-yl)-2-{4-[methyl(phenylsulfonyl)amino]phenoxy}acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-{4-[methyl(phenylsulfonyl)amino]phenoxy}acetamide [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-{4-[méthyl(phénylsulfonyl)amino]phénoxy}acétamide [French] [ACD/IUPAC Name]

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

MLS000374736 [DBID]
SMR000242153 [DBID]
ZINC03305705 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.63
ACD/KOC (pH 5.5): 1150.61
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 127.55
ACD/KOC (pH 7.4): 1106.53
Polar Surface Area: 125 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 315.4±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-016  (Modified Grain method)
    Subcooled liquid VP: 8.55E-013 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):  0.08538
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.130E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -15.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0018
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1066  (months      )
   Biowin4 (Primary Survey Model) :   3.4808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1586
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6298
 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):  1.14E-010 Pa (8.55E-013 mm Hg)
  Log Koa (Koawin est  ): 20.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+004 
       Octanol/air (Koa) model:  4.51E+007 
   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 =  61.7796 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.078 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    :  2.027E+005
      Log Koc:  5.307 

 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 = 3.104 (BCF = 1272)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+014  hours   (4.479E+012 days)
    Half-Life from Model Lake : 1.173E+015  hours   (4.886E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000104        4.15         1000       
   Water     6.39            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement