ChemSpider 2D Image | N-[6-(Dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-furamide | C14H13N3O4S2

N-[6-(Dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-furamide

  • Molecular FormulaC14H13N3O4S2
  • Average mass351.401 Da
  • Monoisotopic mass351.034760 Da
  • ChemSpider ID1602263

More details:






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

2-furancarboxamide, N-[(2E)-6-[(dimethylamino)sulfonyl]-2(3H)-benzothiazolylidene]-
2-Furancarboxamide, N-[6-[(dimethylamino)sulfonyl]-2-benzothiazolyl]- [ACD/Index Name]
N-[(2E)-6-(Dimethylsulfamoyl)-1,3-benzothiazol-2(3H)-ylidene]-2-furamide
N-[6-(Dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[6-(Dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-furamide [ACD/IUPAC Name]
N-[6-(Diméthylsulfamoyl)-1,3-benzothiazol-2-yl]-2-furamide [French] [ACD/IUPAC Name]
865592-14-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
Furan-2-carboxylic acid (6-dimethylsulfamoyl-3H-benzothiazol-2-ylidene)-amide
Furan-2-carboxylic acid (6-dimethylsulfamoyl-benzothiazol-2-yl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02694842 [DBID]

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: 1.676
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.43
ACD/KOC (pH 5.5): 246.18
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 9.62
ACD/KOC (pH 7.4): 153.56
Polar Surface Area: 129 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 233.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-012  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  175.6
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -14.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7904
   Biowin2 (Non-Linear Model)     :   0.6704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1565
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4635
 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):  1.28E-007 Pa (9.57E-010 mm Hg)
  Log Koa (Koawin est  ): 16.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1805 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.141E+004
      Log Koc:  4.057 

 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 = 0.688 (BCF = 4.873)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.43E+013  hours   (1.429E+012 days)
    Half-Life from Model Lake : 3.742E+014  hours   (1.559E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.89e-007       6.09         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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