ChemSpider 2D Image | N-{4-[(2-Phenylethyl)sulfamoyl]phenyl}-2-furamide | C19H18N2O4S

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

  • Molecular FormulaC19H18N2O4S
  • Average mass370.422 Da
  • Monoisotopic mass370.098724 Da
  • ChemSpider ID1095926

More details:

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

2-Furancarboxamide, N-[4-[[(2-phenylethyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(2-Phenylethyl)sulfamoyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-[(2-Phenylethyl)sulfamoyl]phenyl}-2-furamide [ACD/IUPAC Name]
N-{4-[(2-Phényléthyl)sulfamoyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-(4-{[(2-phenylethyl)amino]sulfonyl}phenyl)carboxamide
600131-51-9 [RN]
Furan-2-carboxylic acid (4-phenethylsulfamoyl-phenyl)-amide
MFCD03639812
N-(4-{[(2-phenylethyl)amino]sulfonyl}phenyl)-2-furamide
N-[4-(2-phenylethylsulfamoyl)phenyl]furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12141286 [DBID]
MLS000088316 [DBID]
SMR000072564 [DBID]
ZINC01132707 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.626
    Molar Refractivity: 98.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.57
    ACD/KOC (pH 5.5): 1574.79
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.55
    ACD/KOC (pH 7.4): 1574.67
    Polar Surface Area: 97 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 278.9±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  4.211
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -12.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9641
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1709
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7546
 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):  6.07E-008 Pa (4.55E-010 mm Hg)
  Log Koa (Koawin est  ): 15.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.5 
       Octanol/air (Koa) model:  968 
   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 =  56.2520 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.282 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    :  1.958E+004
      Log Koc:  4.292 

 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 = 2.044 (BCF = 110.7)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.008E+010  hours   (2.087E+009 days)
    Half-Life from Model Lake : 5.464E+011  hours   (2.276E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000531        4.56         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.963           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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