ChemSpider 2D Image | 11-(Propylsulfonyl)undecanoic acid | C14H28O4S

11-(Propylsulfonyl)undecanoic acid

  • Molecular FormulaC14H28O4S
  • Average mass292.435 Da
  • Monoisotopic mass292.170837 Da
  • ChemSpider ID199859

More details:

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

11-(Propylsulfonyl)undecanoic acid [ACD/IUPAC Name]
11-(Propylsulfonyl)undecansäure [German] [ACD/IUPAC Name]
Acide 11-(propylsulfonyl)undécanoïque [French] [ACD/IUPAC Name]
Undecanoic acid, 11-(propylsulfonyl)- [ACD/Index Name]
11-(PROPANE-1-SULFONYL)UNDECANOIC ACID
11-propylsulfonylundecanoic acid
5455-17-4 [RN]
6314-87-0 [RN]

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

NSC23323 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 477.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 242.9±21.2 °C
Index of Refraction: 1.474
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 18.31
ACD/KOC (pH 5.5): 165.61
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.66
Polar Surface Area: 80 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 275.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  31.31
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.042 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.3774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9175  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8114  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6167
   Biowin6 (MITI Non-Linear Model):   0.5966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2552
 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):  0.000407 Pa (3.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.0203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  0.619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9237 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.8
      Log Koc:  2.651 

 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: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.536E+005  hours   (3.973E+004 days)
    Half-Life from Model Lake :  1.04E+007  hours   (4.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0234          8.04         1000       
   Water     16.4            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.804           3.24e+003    0          
     Persistence Time: 769 hr

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