ChemSpider 2D Image | Ethyl 2,2-dimethyl-1-propanesulfonate | C7H16O3S

Ethyl 2,2-dimethyl-1-propanesulfonate

  • Molecular FormulaC7H16O3S
  • Average mass180.265 Da
  • Monoisotopic mass180.082016 Da
  • ChemSpider ID199888

More details:

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

13304-66-0 [RN]
1-Propanesulfonic acid, 2,2-dimethyl-, ethyl ester [ACD/Index Name]
2,2-Diméthyl-1-propanesulfonate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2,2-dimethyl-1-propanesulfonate [ACD/IUPAC Name]
Ethyl-2,2-dimethyl-1-propansulfonat [German] [ACD/IUPAC Name]
15456-62-9 [RN]
ETHYL 2,2-DIMETHYLPROPANE-1-SULFONATE

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

NSC23364 [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: 263.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 113.3±18.7 °C
Index of Refraction: 1.438
Molar Refractivity: 45.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.14
ACD/KOC (pH 5.5): 219.98
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.14
ACD/KOC (pH 7.4): 219.98
Polar Surface Area: 52 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 171.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.023  (Modified Grain method)
    Subcooled liquid VP: 0.0337 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):  1993
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6970.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.737E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -3.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4778
   Biowin2 (Non-Linear Model)     :   0.2185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3439
   Biowin6 (MITI Non-Linear Model):   0.2071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2355
 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):  4.49 Pa (0.0337 mm Hg)
  Log Koa (Koawin est  ): 4.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-007 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-005 
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4717 E-12 cm3/molecule-sec
      Half-Life =     4.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.4
      Log Koc:  2.259 

 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 = 0.599 (BCF = 3.968)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.72  hours   (2.03 days)
    Half-Life from Model Lake :      644.1  hours   (26.84 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.75            104          1000       
   Water     36.8            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 665 hr

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