ChemSpider 2D Image | 3-(4-methoxybenzenesulfonyl)propanoic acid | C10H12O5S

3-(4-methoxybenzenesulfonyl)propanoic acid

  • Molecular FormulaC10H12O5S
  • Average mass244.264 Da
  • Monoisotopic mass244.040543 Da
  • ChemSpider ID2489364

More details:

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

3-(4-methoxybenzenesulfonyl)propanoic acid
3-[(4-Methoxyphenyl)sulfonyl]propanoic acid [ACD/IUPAC Name]
3-[(4-Methoxyphenyl)sulfonyl]propansäure [German] [ACD/IUPAC Name]
91062-23-6 [RN]
Acide 3-[(4-méthoxyphényl)sulfonyl]propanoïque [French] [ACD/IUPAC Name]
MFCD03834542 [MDL number]
Propanoic acid, 3-[(4-methoxyphenyl)sulfonyl]- [ACD/Index Name]
[91062-23-6] [RN]
3-((4-methoxyphenyl)sulfonyl)propanoic acid
3-(4-Methoxybenzenesulfonyl)-propanoic acid
More...

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

BAS 10517022 [DBID]
EU-0066713 [DBID]
MLS000047622 [DBID]
SMR000033633 [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: 486.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 247.9±28.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 57.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): -1.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 182.9±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-007  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  2.94e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42434 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 :   7.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.755E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -10.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.9192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9659  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9580  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4940
   Biowin6 (MITI Non-Linear Model):   0.3297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7916
 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):  0.00124 Pa (9.3E-006 mm Hg)
  Log Koa (Koawin est  ): 10.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.0202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0804 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7695 E-12 cm3/molecule-sec
      Half-Life =     0.678 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.77
      Log Koc:  1.198 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+009  hours   (5.23E+007 days)
    Half-Life from Model Lake : 1.369E+010  hours   (5.705E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.87e-005       16.3         1000       
   Water     37.7            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


    Advertisement