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Search term: C15H20O5S (Found by molecular formula)
ChemSpider 2D Image | MFCD18429461 | C15H20O5S

MFCD18429461

  • Molecular FormulaC15H20O5S
  • Average mass312.381 Da
  • Monoisotopic mass312.103149 Da
  • ChemSpider ID493370

More details:

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

1,4-Dioxaspiro[4.5]dec-8-yl 4-methylbenzenesulfonate [ACD/IUPAC Name]
1,4-Dioxaspiro[4.5]dec-8-yl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
1,4-Dioxaspiro[4.5]decan-8-ol, 4-methylbenzenesulfonate [ACD/Index Name]
1,4-Dioxaspiro[4.5]decan-8-ol, 8-(4-methylbenzenesulfonate)
1,4-Dioxaspiro[4.5]decan-8-ol, p-toluenesulfonate
1,4-Dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
23511-05-9 [RN]
4-Méthylbenzènesulfonate de 1,4-dioxaspiro[4.5]déc-8-yle [French] [ACD/IUPAC Name]
MFCD18429461
[23511-05-9] [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 232.9±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.82
ACD/KOC (pH 5.5): 486.36
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.82
ACD/KOC (pH 7.4): 486.36
Polar Surface Area: 70 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 238.9±5.0 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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-007  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  19.62
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.598E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -7.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2252
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2045  (months      )
   Biowin4 (Primary Survey Model) :   3.1556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0585
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4468
 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):  0.000433 Pa (3.25E-006 mm Hg)
  Log Koa (Koawin est  ): 10.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00692 
       Octanol/air (Koa) model:  0.019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1166 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.7
      Log Koc:  2.507 

 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 = 1.756 (BCF = 57)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+006  hours   (8.817E+004 days)
    Half-Life from Model Lake : 2.309E+007  hours   (9.619E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00315         11.1         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.397           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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