ChemSpider 2D Image | Methyl [4-(butylsulfamoyl)phenoxy]acetate | C13H19NO5S

Methyl [4-(butylsulfamoyl)phenoxy]acetate

  • Molecular FormulaC13H19NO5S
  • Average mass301.359 Da
  • Monoisotopic mass301.098389 Da
  • ChemSpider ID1384379

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

[4-(Butylsulfamoyl)phénoxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-[(butylamino)sulfonyl]phenoxy]-, methyl ester [ACD/Index Name]
Methyl [4-(butylsulfamoyl)phenoxy]acetate [ACD/IUPAC Name]
Methyl-[4-(butylsulfamoyl)phenoxy]acetat [German] [ACD/IUPAC Name]
664319-18-0 [RN]
AC1LWH95
AGN-PC-0K8UMD
CHEMBL1405255
HMS2536G15
methyl {4-[(butylamino)sulfonyl]phenoxy}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41804109 [DBID]
MLS000704583 [DBID]
SMR000230932 [DBID]
ZINC02093866 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 424.9±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.8±30.4 °C
    Index of Refraction: 1.514
    Molar Refractivity: 75.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.33
    ACD/KOC (pH 5.5): 289.92
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.33
    ACD/KOC (pH 7.4): 289.91
    Polar Surface Area: 90 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 250.0±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-007  (Modified Grain method)
    Subcooled liquid VP: 4.79E-006 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):  270.5
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -7.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0186
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9881  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5859
   Biowin6 (MITI Non-Linear Model):   0.4581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4313
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000639 Pa (4.79E-006 mm Hg)
  Log Koa (Koawin est  ): 8.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0047 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9945 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.4
      Log Koc:  2.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.787 (BCF = 6.122)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.705E+005  hours   (1.961E+004 days)
    Half-Life from Model Lake : 5.133E+006  hours   (2.139E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0484          12.8         1000       
   Water     23.9            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.0785          3.24e+003    0          
     Persistence Time: 684 hr

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