ChemSpider 2D Image | N-{4-[(4-Methoxyphenyl)sulfamoyl]phenyl}-2-furamide | C18H16N2O5S

N-{4-[(4-Methoxyphenyl)sulfamoyl]phenyl}-2-furamide

  • Molecular FormulaC18H16N2O5S
  • Average mass372.395 Da
  • Monoisotopic mass372.078003 Da
  • ChemSpider ID914564

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

2-Furancarboxamide, N-[4-[[(4-methoxyphenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Methoxyphenyl)sulfamoyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-[(4-Methoxyphenyl)sulfamoyl]phenyl}-2-furamide [ACD/IUPAC Name]
N-{4-[(4-Méthoxyphényl)sulfamoyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-(4-{[(4-methoxyphenyl)amino]sulfonyl}phenyl)carboxamide
433697-02-0 [RN]
Furan-2-carboxylic acid [4-(4-methoxy-phenylsulfamoyl)-phenyl]-amide
MFCD02949475
N-(4-{[(4-methoxyphenyl)amino]sulfonyl}phenyl)-2-furamide
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04054481 [DBID]
ZINC00779441 [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: 1.646
    Molar Refractivity: 95.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.97
    ACD/KOC (pH 5.5): 620.56
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.27
    ACD/KOC (pH 7.4): 612.78
    Polar Surface Area: 106 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 264.2±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  7.716
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -12.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9123
   Biowin2 (Non-Linear Model)     :   0.9346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0169
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6831
 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):  5.91E-008 Pa (4.43E-010 mm Hg)
  Log Koa (Koawin est  ): 16.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.8 
       Octanol/air (Koa) model:  3.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3031 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 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    :  5454
      Log Koc:  3.737 

 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 = 1.796 (BCF = 62.56)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.621E+011  hours   (1.509E+010 days)
    Half-Life from Model Lake : 3.951E+012  hours   (1.646E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       7.73e-005       3.32         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.477           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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