ChemSpider 2D Image | Diethyl (2S)-2-{[methoxy(methylsulfanyl)phosphoryl]sulfanyl}succinate | C10H19O6PS2

Diethyl (2S)-2-{[methoxy(methylsulfanyl)phosphoryl]sulfanyl}succinate

  • Molecular FormulaC10H19O6PS2
  • Average mass330.358 Da
  • Monoisotopic mass330.036072 Da
  • ChemSpider ID155436
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(2S)-2-{[Méthoxy(méthylsulfanyl)phosphoryl]sulfanyl}succinate de diéthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[[methoxy(methylthio)phosphinyl]thio]-, diethyl ester, (2S)- [ACD/Index Name]
Diethyl (2S)-2-{[methoxy(methylsulfanyl)phosphoryl]sulfanyl}succinate [ACD/IUPAC Name]
Diethyl-(2S)-2-{[methoxy(methylsulfanyl)phosphoryl]sulfanyl}succinat [German] [ACD/IUPAC Name]
141264-05-3 [RN]
141280-06-0 [RN]
3344-12-5 [RN]
BUTANEDIOICACID, 2-[[(R)-METHOXY(METHYLTHIO)PHOSPHINYL]THIO]-, 1,4-DIETHYL ESTER, (2S)-
Butanedioicacid, 2-[[(S)-methoxy(methylthio)phosphinyl]thio]-, 1,4-diethyl ester, (2S)-
Isomalathion [Wiki]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 413.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.9±31.5 °C
Index of Refraction: 1.502
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.04
ACD/KOC (pH 5.5): 675.78
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.04
ACD/KOC (pH 7.4): 675.78
Polar Surface Area: 139 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 259.4±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  821.1
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -10.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2526
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9033  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2944  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6707
   Biowin6 (MITI Non-Linear Model):   0.5691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3006
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00425 Pa (3.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.0891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4198 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4650
      Log Koc:  3.667 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.056E-002  L/mol-sec
  Kb Half-Life at pH 8:     132.459  days   
  Kb Half-Life at pH 7:       3.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.198 (BCF = 1.576)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+009  hours   (4.452E+007 days)
    Half-Life from Model Lake : 1.166E+010  hours   (4.856E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.25e-005       10.5         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr




                    

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