ChemSpider 2D Image | (1S,4R,5S,7S,8S)-4-[(Butylsulfonyl)methyl]-8-hydroxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]non-7-yl benzoate | C21H30O7S

(1S,4R,5S,7S,8S)-4-[(Butylsulfonyl)methyl]-8-hydroxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]non-7-yl benzoate

  • Molecular FormulaC21H30O7S
  • Average mass426.524 Da
  • Monoisotopic mass426.171234 Da
  • ChemSpider ID9936418

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,4R,5S,7S,8S)-4-[(Butylsulfonyl)methyl]-8-hydroxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]non-7-yl benzoate [ACD/IUPAC Name]
(1S,4R,5S,7S,8S)-4-[(Butylsulfonyl)methyl]-8-hydroxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]non-7-yl-benzoat [German] [ACD/IUPAC Name]
2,3-Dioxabicyclo[3.3.1]nonane-7,8-diol, 4-[(butylsulfonyl)methyl]-4,8-dimethyl-, 7-benzoate, (1S,4R,5S,7S,8S)- [ACD/Index Name]
Benzoate de (1S,4R,5S,7S,8S)-4-[(butylsulfonyl)méthyl]-8-hydroxy-4,8-diméthyl-2,3-dioxabicyclo[3.3.1]non-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 297.1±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.91
ACD/KOC (pH 5.5): 1465.47
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.91
ACD/KOC (pH 7.4): 1465.47
Polar Surface Area: 108 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 332.3±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.44E-011 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):  10.17
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5873
   Biowin2 (Non-Linear Model)     :   0.7734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2390
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4937
 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):  7.25E-009 Pa (5.44E-011 mm Hg)
  Log Koa (Koawin est  ): 14.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  414 
       Octanol/air (Koa) model:  220 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2641 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+004
      Log Koc:  4.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.386 (BCF = 24.31)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.637E+010  hours   (3.599E+009 days)
    Half-Life from Model Lake : 9.422E+011  hours   (3.926E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.0026          4.82         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement