ChemSpider 2D Image | 2-Methyl-2-{1-[(3-methylbutyl)sulfanyl]-2-propanyl}-1,3-dioxolane | C12H24O2S

2-Methyl-2-{1-[(3-methylbutyl)sulfanyl]-2-propanyl}-1,3-dioxolane

  • Molecular FormulaC12H24O2S
  • Average mass232.383 Da
  • Monoisotopic mass232.149704 Da
  • ChemSpider ID53408

More details:

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

1,3-Dioxolane, 2-methyl-2-[1-methyl-2-[(3-methylbutyl)thio]ethyl]- [ACD/Index Name]
2-Methyl-2-{1-[(3-methylbutyl)sulfanyl]-2-propanyl}-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Methyl-2-{1-[(3-methylbutyl)sulfanyl]-2-propanyl}-1,3-dioxolane [ACD/IUPAC Name]
2-Méthyl-2-{1-[(3-méthylbutyl)sulfanyl]-2-propanyl}-1,3-dioxolane [French] [ACD/IUPAC Name]
1,3-Dioxolane, 2-methyl-2-(1-methyl-2-((3-methylbutyl)thio)ethyl)-
102145-08-4 [RN]
2-Methyl-2-(1-methyl-2-((3-methylbutyl)thio)ethyl)-1,3-dioxolane
2-Methyl-2-(1-methyl-2-isoamylthioethyl)-1,3-dioxolane

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

BRN 5497057 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 131.5±20.4 °C
Index of Refraction: 1.471
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.24
ACD/KOC (pH 5.5): 1173.12
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.24
ACD/KOC (pH 7.4): 1173.12
Polar Surface Area: 44 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 238.2±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00409  (Modified Grain method)
    Subcooled liquid VP: 0.00639 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):  8.363
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -4.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2417
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1794
   Biowin6 (MITI Non-Linear Model):   0.0864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8247
 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):  0.852 Pa (0.00639 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7204 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.26
      Log Koc:  1.840 

 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 = 2.499 (BCF = 315.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      389.6  hours   (16.23 days)
    Half-Life from Model Lake :       4378  hours   (182.4 days)

 Removal In Wastewater Treatment:
    Total removal:              37.41  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.95  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       0.244           6.15         1000       
   Water     16.5            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  5.52            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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