ChemSpider 2D Image | N-[4-(Acetylsulfamoyl)phenyl]-2-furamide | C13H12N2O5S

N-[4-(Acetylsulfamoyl)phenyl]-2-furamide

  • Molecular FormulaC13H12N2O5S
  • Average mass308.310 Da
  • Monoisotopic mass308.046692 Da
  • ChemSpider ID284151

More details:

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

2-Furancarboxamide, N-[4-[(acetylamino)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(Acetylsulfamoyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
N-[4-(Acetylsulfamoyl)phenyl]-2-furamide [ACD/IUPAC Name]
N-[4-(Acétylsulfamoyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
167425-66-3 [RN]
Furan-2-carboxylic acid (4-acetylsulfamoyl-phenyl)-amide
MFCD00861341
N-[4-(acetylsulfamoyl)phenyl]furan-2-carboxamide
N-{[4-(2-furylcarbonylamino)phenyl]sulfonyl}acetamide
N-{4-[(acetylamino)sulfonyl]phenyl}-2-furamide

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

AIDS032442 [DBID]
AIDS-032442 [DBID]
BAS 04934529 [DBID]
EU-0071720 [DBID]
NSC270146 [DBID]
ZINC00031794 [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: 1.605
    Molar Refractivity: 74.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.76
    ACD/LogD (pH 7.4): -1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.01
    Polar Surface Area: 114 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 215.3±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-012  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  2098
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  967.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.251E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -10.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.7895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0205
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4794
 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):  1.07E-007 Pa (8.06E-010 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.9 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1760 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.841 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    :  154.7
      Log Koc:  2.190 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+009  hours   (8.724E+007 days)
    Half-Life from Model Lake : 2.284E+010  hours   (9.517E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0111          5.68         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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