ChemSpider 2D Image | 6-[[(4-Methylphenyl)sulfonyl]amino]hexanoic acid | C13H19NO4S

6-[[(4-Methylphenyl)sulfonyl]amino]hexanoic acid

  • Molecular FormulaC13H19NO4S
  • Average mass285.359 Da
  • Monoisotopic mass285.103485 Da
  • ChemSpider ID86501

More details:

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

278-934-5 [EINECS]
6-[[(4-Methylphenyl)sulfonyl]amino]hexanoic acid
6-[[(4-methylphenyl)sulphonyl]amino]hexanoic acid
6-{[(4-Methylphenyl)sulfonyl]amino}hexanoic acid [ACD/IUPAC Name]
6-{[(4-Methylphenyl)sulfonyl]amino}hexansäure [German] [ACD/IUPAC Name]
78521-39-8 [RN]
Acide 6-{[(4-méthylphényl)sulfonyl]amino}hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]- [ACD/Index Name]
(R)-N-Boc-3-methylmorpholine
[106-50-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

742029 [DBID]
BAS 00114861 [DBID]
CBDivE_001888 [DBID]
CDS1_000069 [DBID]
DivK1c_001109 [DBID]
Maybridge1_002357 [DBID]
MFCD00007901 [DBID]
NSC38047 [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: 475.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 241.2±31.5 °C
    Index of Refraction: 1.540
    Molar Refractivity: 73.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 2.06
    ACD/KOC (pH 5.5): 33.80
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 233.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  222.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.05 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 :   2.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -9.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7391
   Biowin2 (Non-Linear Model)     :   0.5441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3658
   Biowin6 (MITI Non-Linear Model):   0.1621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3993
 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):  0.000101 Pa (7.56E-007 mm Hg)
  Log Koa (Koawin est  ): 11.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5291 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  387.8
      Log Koc:  2.589 

 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: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.191E+007  hours   (1.746E+006 days)
    Half-Life from Model Lake : 4.572E+008  hours   (1.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.00105         14.6         1000       
   Water     18.2            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 758 hr

    Click to predict properties on the Chemicalize site


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