ChemSpider 2D Image | (2,2,5-Trimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate | C14H20O5S

(2,2,5-Trimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

  • Molecular FormulaC14H20O5S
  • Average mass300.371 Da
  • Monoisotopic mass300.103149 Da
  • ChemSpider ID88559

More details:

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

(2,2,5-Trimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
(2,2,5-Trimethyl-1,3-dioxolan-4-yl)methyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
1,3-Dioxolane-4-methanol, 2,2,5-trimethyl-, 4-methylbenzenesulfonate [ACD/Index Name]
4-Méthylbenzènesulfonate de (2,2,5-triméthyl-1,3-dioxolan-4-yl)méthyle [French] [ACD/IUPAC Name]
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
2,2,4-Trimethyl-5-(p-tolylsulfonyloxy)methyl-DL-erythro-1,3-dioxolane
73987-14-1 [RN]

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

NSC 75723 [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: 405.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 199.1±23.2 °C
Index of Refraction: 1.497
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.47
ACD/KOC (pH 5.5): 509.28
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.47
ACD/KOC (pH 7.4): 509.28
Polar Surface Area: 70 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 259.1±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-007  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  56.15
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -7.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2194
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2311  (months      )
   Biowin4 (Primary Survey Model) :   3.1729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9000
 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):  0.00152 Pa (1.14E-005 mm Hg)
  Log Koa (Koawin est  ): 10.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.00394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0665 
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.24 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9218 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.3
      Log Koc:  2.084 

 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 = 1.408 (BCF = 25.56)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+006  hours   (5.057E+004 days)
    Half-Life from Model Lake : 1.324E+007  hours   (5.517E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.00478         10.7         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.173           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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