ChemSpider 2D Image | Butyl 4-{[(4-methoxyphenyl)sulfonyl]amino}benzoate | C18H21NO5S

Butyl 4-{[(4-methoxyphenyl)sulfonyl]amino}benzoate

  • Molecular FormulaC18H21NO5S
  • Average mass363.428 Da
  • Monoisotopic mass363.114044 Da
  • ChemSpider ID1379306

More details:

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

4-{[(4-Méthoxyphényl)sulfonyl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-methoxyphenyl)sulfonyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-{[(4-methoxyphenyl)sulfonyl]amino}benzoate [ACD/IUPAC Name]
Butyl-4-{[(4-methoxyphenyl)sulfonyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(4-Methoxy-benzenesulfonylamino)-benzoic acid butyl ester
550309-80-3 [RN]
AC1LX07A
AGN-PC-0K8RPB
AKOS003265125
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12102161 [DBID]
ZINC02082997 [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: 509.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.1±32.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 95.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 917.55
    ACD/KOC (pH 5.5): 4559.36
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 300.61
    ACD/KOC (pH 7.4): 1493.76
    Polar Surface Area: 90 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 290.0±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-010  (Modified Grain method)
    Subcooled liquid VP: 7.63E-008 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):  1.889
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9890
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8985  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3847
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0236
 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):  1.02E-005 Pa (7.63E-008 mm Hg)
  Log Koa (Koawin est  ): 12.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7842 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2252
      Log Koc:  3.353 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.257E-004  L/mol-sec
  Kb Half-Life at pH 8:      41.782  years  
  Kb Half-Life at pH 7:     417.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.397 (BCF = 249.2)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.366E+006  hours   (2.236E+005 days)
    Half-Life from Model Lake : 5.854E+007  hours   (2.439E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0538          10.8         1000       
   Water     16.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  2.14            3.24e+003    0          
     Persistence Time: 768 hr

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