ChemSpider 2D Image | MFCD10569434 | C16H24O5S

MFCD10569434

  • Molecular FormulaC16H24O5S
  • Average mass328.424 Da
  • Monoisotopic mass328.134430 Da
  • ChemSpider ID9005446

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-2,4-Dimethyl-5-{[(4-methylphenyl)sulfonyl]oxy}pentyl acetate [ACD/IUPAC Name]
(2S,4R)-2,4-Dimethyl-5-{[(4-methylphenyl)sulfonyl]oxy}pentyl-acetat [German] [ACD/IUPAC Name]
1,5-Pentanediol, 2,4-dimethyl-, acetate 4-methylbenzenesulfonate, (2S,4R)- [ACD/Index Name]
Acétate de (2S,4R)-2,4-diméthyl-5-{[(4-méthylphényl)sulfonyl]oxy}pentyle [French] [ACD/IUPAC Name]
MFCD10569434

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±24.0 °C
Index of Refraction: 1.501
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.75
ACD/KOC (pH 5.5): 1291.07
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.75
ACD/KOC (pH 7.4): 1291.07
Polar Surface Area: 78 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 290.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-007  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  4.688
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.544E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8200
   Biowin2 (Non-Linear Model)     :   0.9526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2013
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2380
 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):  0.000671 Pa (5.03E-006 mm Hg)
  Log Koa (Koawin est  ): 10.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00447 
       Octanol/air (Koa) model:  0.00334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5264 E-12 cm3/molecule-sec
      Half-Life =     0.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6914
      Log Koc:  3.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.231 (BCF = 170.1)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.147E+004  hours   (3811 days)
    Half-Life from Model Lake :  9.98E+005  hours   (4.158E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0856          22.3         1000       
   Water     11.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  1.8             8.1e+003     0          
     Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement