ChemSpider 2D Image | Isopropyl 4-{[(4-chlorophenyl)sulfonyl]amino}benzoate | C16H16ClNO4S

Isopropyl 4-{[(4-chlorophenyl)sulfonyl]amino}benzoate

  • Molecular FormulaC16H16ClNO4S
  • Average mass353.820 Da
  • Monoisotopic mass353.048859 Da
  • ChemSpider ID1024986

More details:

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

4-{[(4-Chlorophényl)sulfonyl]amino}benzoate d'isopropyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-chlorophenyl)sulfonyl]amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-{[(4-chlorophenyl)sulfonyl]amino}benzoate [ACD/IUPAC Name]
Isopropyl-4-{[(4-chlorphenyl)sulfonyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(4-Chloro-benzenesulfonylamino)-benzoic acid isopropyl ester
448235-01-6 [RN]
AC1LOAWI
AGN-PC-0K25CQ
AKOS002957699
ISOPROPYL 4-(4-CHLOROBENZENESULFONAMIDO)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/40791138 [DBID]
ZINC00991718 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 484.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.0±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 820.99
    ACD/KOC (pH 5.5): 4182.03
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 173.06
    ACD/KOC (pH 7.4): 881.56
    Polar Surface Area: 81 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 261.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-007 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):  2.165
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5709
   Biowin2 (Non-Linear Model)     :   0.5121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0253
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4828
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): 11.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  0.0321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  0.719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6184 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2329
      Log Koc:  3.367 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.656E-004  L/mol-sec
  Kb Half-Life at pH 8:      47.173  years  
  Kb Half-Life at pH 7:     471.728  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.396 (BCF = 248.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.619E+005  hours   (2.341E+004 days)
    Half-Life from Model Lake :  6.13E+006  hours   (2.554E+005 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       0.0494          6.02         1000       
   Water     12.2            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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