ChemSpider 2D Image | (2E)-4-({4-[(2-Furylmethyl)sulfamoyl]phenyl}amino)-4-oxo-2-butenoic acid | C15H14N2O6S

(2E)-4-({4-[(2-Furylmethyl)sulfamoyl]phenyl}amino)-4-oxo-2-butenoic acid

  • Molecular FormulaC15H14N2O6S
  • Average mass350.346 Da
  • Monoisotopic mass350.057251 Da
  • ChemSpider ID774601

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-({4-[(2-Furylmethyl)sulfamoyl]phenyl}amino)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-({4-[(2-Furylmethyl)sulfamoyl]phenyl}amino)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[4-[[(2-furanylmethyl)amino]sulfonyl]phenyl]amino]-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-({4-[(2-furylméthyl)sulfamoyl]phényl}amino)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-({4-[(FURAN-2-YLMETHYL)SULFAMOYL]PHENYL}CARBAMOYL)PROP-2-ENOIC ACID
(2E)-3-[(4-{[(FURAN-2-YL)METHYL]SULFAMOYL}PHENYL)CARBAMOYL]PROP-2-ENOIC ACID
(2E)-4-({4-[(2-Furylmethyl)sulfamoyl]phenyl}amino)-4-oxobut-2-enoic acid
(2E)-4-({4-[(furan-2-ylmethyl)sulfamoyl]phenyl}amino)-4-oxobut-2-enoic acid
(E)-4-((4-(N-(furan-2-ylmethyl)sulfamoyl)phenyl)amino)-4-oxobut-2-enoic acid
(E)-4-[4-(furan-2-ylmethylsulfamoyl)anilino]-4-oxobut-2-enoic acid
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    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: 1.632
    Molar Refractivity: 84.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): -1.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 67.7±3.0 dyne/cm
    Molar Volume: 237.9±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-013  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  70.42
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2267.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.582E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -17.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.7971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9333  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0081
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3674
 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):  2.72E-008 Pa (2.04E-010 mm Hg)
  Log Koa (Koawin est  ): 19.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  5.3E+006 
   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 = 125.8717 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 126.8027 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.020 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.012 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  200.8
      Log Koc:  2.303 

 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: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.194E+015  hours   (2.164E+014 days)
    Half-Life from Model Lake : 5.666E+016  hours   (2.361E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.37e-008       2.03         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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