ChemSpider 2D Image | 5-[(Butoxymethyl)sulfamoyl]-4-chloro-2-[(2-furylmethyl)amino]benzoic acid | C17H21ClN2O6S

5-[(Butoxymethyl)sulfamoyl]-4-chloro-2-[(2-furylmethyl)amino]benzoic acid

  • Molecular FormulaC17H21ClN2O6S
  • Average mass416.876 Da
  • Monoisotopic mass416.080872 Da
  • ChemSpider ID2341803

More details:

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

40532-27-2 [RN]
5-[(Butoxymethyl)sulfamoyl]-4-chlor-2-[(2-furylmethyl)amino]benzoesäure [German] [ACD/IUPAC Name]
5-[(Butoxymethyl)sulfamoyl]-4-chloro-2-[(2-furylmethyl)amino]benzoic acid [ACD/IUPAC Name]
5-[[(Butoxymethyl)amino]sulfonyl]-4-chloro-2-[(2-furanylmethyl)amino]benzoic acid
Acide 5-[(butoxyméthyl)sulfamoyl]-4-chloro-2-[(2-furylméthyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[(butoxymethyl)amino]sulfonyl]-4-chloro-2-[(2-furanylmethyl)amino]- [ACD/Index Name]
Benzoic acid, 5-(((butoxymethyl)amino)sulfonyl)-4-chloro-2-((2-furanylmethyl)amino)-
Butoxymethylene furosemide
FFBU

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

Density: 1.4±0.1 g/cm3
Boiling Point: 587.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 309.4±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 4.10
ACD/KOC (pH 5.5): 20.60
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.44
Polar Surface Area: 126 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 299.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-012  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  0.8561
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.138 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 :   4.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -13.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0708
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1177
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6135
 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):  1.15E-007 Pa (8.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  1.4E+005 
   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 = 177.5487 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 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    :  326.3
      Log Koc:  2.514 

 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: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+012  hours   (1.055E+011 days)
    Half-Life from Model Lake : 2.763E+013  hours   (1.151E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       5.62e-006       1.45         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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