ChemSpider 2D Image | 2-Phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide | C16H15N3O4S2

2-Phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide

  • Molecular FormulaC16H15N3O4S2
  • Average mass377.438 Da
  • Monoisotopic mass377.050385 Da
  • ChemSpider ID2867945

More details:






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

2-Phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
2-Phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide [ACD/IUPAC Name]
2-Phénoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[6-(aminosulfonyl)-2-benzothiazolyl]-2-phenoxy- [ACD/Index Name]
2-phenoxy-N-(6-sulfamoylbenzo[d]thiazol-2-yl)propanamide
2-phenoxy-N-(6-sulfamoylbenzothiazol-2-yl)propanamide
2-Phenoxy-N-(6-sulfamoyl-benzothiazol-2-yl)-propionamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.49
ACD/KOC (pH 5.5): 247.28
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.03
ACD/KOC (pH 7.4): 207.98
Polar Surface Area: 148 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 253.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-013  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  28.05
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -16.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0380
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0734
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3445
 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):  8.84E-009 Pa (6.63E-011 mm Hg)
  Log Koa (Koawin est  ): 18.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  339 
       Octanol/air (Koa) model:  1.56E+006 
   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 =  33.6414 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.815 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    :  3.605E+004
      Log Koc:  4.557 

 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 = 1.263 (BCF = 18.32)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.303E+014  hours   (3.459E+013 days)
    Half-Life from Model Lake : 9.057E+015  hours   (3.774E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       2.68e-007       7.63         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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