Found 1490 results

Search term: MF = 'C_{18}H_{17}N_{3}O_{4}S_{2}'
ChemSpider 2D Image | 2-(4-Methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide | C18H17N3O4S2

2-(4-Methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

  • Molecular FormulaC18H17N3O4S2
  • Average mass403.475 Da
  • Monoisotopic mass403.066040 Da
  • ChemSpider ID960732

More details:

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

2-(4-Methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}acetamide
Benzeneacetamide, 4-methoxy-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]- [ACD/Index Name]
2-(4-Methoxy-phenyl)-N-[4-(thiazol-2-ylsulfamoyl)-phenyl]-acetamide
2-(4-methoxyphenyl)-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}acetamide
315671-01-3 [RN]
MFCD01199095

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

BAS 02282990 [DBID]
BIM-0015660.P001 [DBID]
CBMicro_015586 [DBID]
ZINC00870316 [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: 1.668
    Molar Refractivity: 104.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 43.92
    ACD/KOC (pH 5.5): 517.73
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 14.52
    ACD/KOC (pH 7.4): 171.12
    Polar Surface Area: 134 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 71.0±3.0 dyne/cm
    Molar Volume: 279.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-014  (Modified Grain method)
    Subcooled liquid VP: 3.38E-011 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):  5.108
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.127E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -16.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9522
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1204  (months      )
   Biowin4 (Primary Survey Model) :   3.4796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1394
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7094
 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):  4.51E-009 Pa (3.38E-011 mm Hg)
  Log Koa (Koawin est  ): 19.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  666 
       Octanol/air (Koa) model:  1.12E+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 =  61.0121 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.104 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    :  2.412E+004
      Log Koc:  4.382 

 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 = 1.785 (BCF = 60.98)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+015  hours   (5.409E+013 days)
    Half-Life from Model Lake : 1.416E+016  hours   (5.9E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       2.16e-007       4.21         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement