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ChemSpider 2D Image | 2,5-Dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-furamide | C16H15N3O4S2

2,5-Dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-furamide

  • Molecular FormulaC16H15N3O4S2
  • Average mass377.438 Da
  • Monoisotopic mass377.050385 Da
  • ChemSpider ID1046603

More details:

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

2,5-Dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-furamid [German] [ACD/IUPAC Name]
2,5-Dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-furamide [ACD/IUPAC Name]
2,5-Diméthyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phényl]-3-furamide [French] [ACD/IUPAC Name]
3-Furancarboxamide, 2,5-dimethyl-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]- [ACD/Index Name]
(2,5-dimethyl(3-furyl))-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}carboxamide
2,5-Dimethyl-furan-3-carboxylic acid [4-(thiazol-2-ylsulfamoyl)-phenyl]-amide
2,5-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-3-carboxamide
2,5-dimethyl-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}-3-furamide
MFCD06004660

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

MLS000051708 [DBID]
SMR000080523 [DBID]
ZINC01054831 [DBID]

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: 1.664
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.71
ACD/KOC (pH 5.5): 381.77
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 9.21
ACD/KOC (pH 7.4): 122.46
Polar Surface Area: 138 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 255.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-013  (Modified Grain method)
    Subcooled liquid VP: 2.34E-010 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):  4.298
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.579E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -14.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8873
   Biowin2 (Non-Linear Model)     :   0.8168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1612  (months      )
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1437
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1433
 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):  3.12E-008 Pa (2.34E-010 mm Hg)
  Log Koa (Koawin est  ): 18.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.2 
       Octanol/air (Koa) model:  4.16E+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 =  88.1857 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.112E+004
      Log Koc:  4.046 

 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 = 1.998 (BCF = 99.44)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.489E+013  hours   (1.037E+012 days)
    Half-Life from Model Lake : 2.715E+014  hours   (1.131E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.41e-006       2.91         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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