ChemSpider 2D Image | 4-(4-{[(2-Hydroxyethyl)carbamothioyl]amino}phenoxy)-3-(1H-pyrrol-1-yl)-5-sulfamoylbenzoic acid | C20H20N4O6S2

4-(4-{[(2-Hydroxyethyl)carbamothioyl]amino}phenoxy)-3-(1H-pyrrol-1-yl)-5-sulfamoylbenzoic acid

  • Molecular FormulaC20H20N4O6S2
  • Average mass476.526 Da
  • Monoisotopic mass476.082428 Da
  • ChemSpider ID2300528

More details:

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

4-(4-{[(2-Hydroxyethyl)carbamothioyl]amino}phenoxy)-3-(1H-pyrrol-1-yl)-5-sulfamoylbenzoesäure [German] [ACD/IUPAC Name]
4-(4-{[(2-Hydroxyethyl)carbamothioyl]amino}phenoxy)-3-(1H-pyrrol-1-yl)-5-sulfamoylbenzoic acid [ACD/IUPAC Name]
Acide 4-(4-{[(2-hydroxyéthyl)carbamothioyl]amino}phénoxy)-3-(1H-pyrrol-1-yl)-5-sulfamoylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(aminosulfonyl)-4-[4-[[[(2-hydroxyethyl)amino]thioxomethyl]amino]phenoxy]-5-(1H-pyrrol-1-yl)- [ACD/Index Name]
120859-63-4 [RN]
4-Dextran-sulfonylurea-piretanide
Dextran, 2-((((4-(2-(aminosulfonyl)-4-carboxy-6-(1H-pyrrol-1-yl)phenoxy)phenyl)amino)thioxomethyl)amino)ethyl ether
Pir-dex

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

Density: 1.5±0.1 g/cm3
Boiling Point: 717.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.6±35.7 °C
Index of Refraction: 1.693
Molar Refractivity: 120.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 313.0±7.0 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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-020  (Modified Grain method)
    Subcooled liquid VP: 1.97E-017 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):  330.3
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -25.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1983
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0578
 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):  2.63E-015 Pa (1.97E-017 mm Hg)
  Log Koa (Koawin est  ): 25.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+009 
       Octanol/air (Koa) model:  1.14E+013 
   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 = 231.2204 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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    :  76.28
      Log Koc:  1.882 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.521E+023  hours   (2.717E+022 days)
    Half-Life from Model Lake : 7.114E+024  hours   (2.964E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3e-009          1.11         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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