ChemSpider 2D Image | MFCD00032355 | C15H24O3S

MFCD00032355

  • Molecular FormulaC15H24O3S
  • Average mass284.414 Da
  • Monoisotopic mass284.144623 Da
  • ChemSpider ID3611621

More details:

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

2,2-DIMETHYLPROPYL 2-METHYL-1-PHENYL-1-PROPANE SULFONATE
2,2-Dimethylpropyl 2-methyl-1-phenyl-1-propanesulfonate [ACD/IUPAC Name]
2,2-Dimethylpropyl-2-methyl-1-phenyl-1-propansulfonat [German] [ACD/IUPAC Name]
22457-18-7 [RN]
2-Méthyl-1-phényl-1-propanesulfonate de 2,2-diméthylpropyle [French] [ACD/IUPAC Name]
Benzenemethanesulfonic acid, α-(1-methylethyl)-, 2,2-dimethylpropyl ester [ACD/Index Name]
MFCD00032355
Neopentyl 2-methyl-1-phenylpropane-1-sulfonate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 398.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 194.7±22.1 °C
Index of Refraction: 1.505
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 545.26
ACD/KOC (pH 5.5): 3165.65
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.26
ACD/KOC (pH 7.4): 3165.65
Polar Surface Area: 52 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 266.4±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-006  (Modified Grain method)
    Subcooled liquid VP: 7.8E-005 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):  3.694
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.857E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5563
   Biowin2 (Non-Linear Model)     :   0.2781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0342
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2617
 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):  0.0104 Pa (7.8E-005 mm Hg)
  Log Koa (Koawin est  ): 8.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  4.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.00345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0389 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.061E+004
      Log Koc:  4.314 

 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 = 2.557 (BCF = 360.3)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      420.1  hours   (17.5 days)
    Half-Life from Model Lake :       4724  hours   (196.9 days)

 Removal In Wastewater Treatment:
    Total removal:              41.58  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.09  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.699           23.3         1000       
   Water     16              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  6.45            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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