ChemSpider 2D Image | Dimethyl 2-{(2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}-1,1-cyclopropanedicarboxylate | C21H28O8S

Dimethyl 2-{(2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}-1,1-cyclopropanedicarboxylate

  • Molecular FormulaC21H28O8S
  • Average mass440.507 Da
  • Monoisotopic mass440.150482 Da
  • ChemSpider ID9422703
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

1,1-Cyclopropanedicarboxylic acid, 2-[(2S)-3-(1,1-dimethylethoxy)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-oxopropyl]-, dimethyl ester [ACD/Index Name]
2-{(2S)-1-Hydroxy-2-[(R)-(4-méthylphényl)sulfinyl]-3-[(2-méthyl-2-propanyl)oxy]-3-oxopropyl}-1,1-cyclopropanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-{(2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}-1,1-cyclopropanedicarboxylate [ACD/IUPAC Name]
Dimethyl-2-{(2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}-1,1-cyclopropandicarboxylat [German] [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: 572.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.2±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.15
ACD/KOC (pH 5.5): 598.02
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.15
ACD/KOC (pH 7.4): 598.02
Polar Surface Area: 135 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 335.3±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-010 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):  231.5
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.034E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -18.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7364
   Biowin6 (MITI Non-Linear Model):   0.4358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7477
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 19.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  3.63E+006 
   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 =  78.4442 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.636 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    :  930.4
      Log Koc:  2.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.210E-002  L/mol-sec
  Kb Half-Life at pH 8:     190.548  days   
  Kb Half-Life at pH 7:       5.217  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -2.217 (BCF = 0.006068)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.103E+016  hours   (2.96E+015 days)
    Half-Life from Model Lake : 7.749E+017  hours   (3.229E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.69e-009       3.27         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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