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Search term: 71735-74-5 (Found by approved synonym)
ChemSpider 2D Image | Ethyl 3-[(diisopropoxyphosphorothioyl)sulfanyl]propanoate | C11H23O4PS2

Ethyl 3-[(diisopropoxyphosphorothioyl)sulfanyl]propanoate

  • Molecular FormulaC11H23O4PS2
  • Average mass314.402 Da
  • Monoisotopic mass314.077545 Da
  • ChemSpider ID137128

More details:

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

275-965-6 [EINECS]
3-[(Diisopropoxyphosphorothioyl)sulfanyl]propanoate d'éthyle [French] [ACD/IUPAC Name]
71735-74-5 [RN]
Ethyl 3-((bis(1-methylethoxy)phosphinothioyl)thio)propionate
Ethyl 3-[(diisopropoxyphosphorothioyl)sulfanyl]propanoate [ACD/IUPAC Name]
Ethyl 3-[[bis(1-methylethoxy)phosphinothioyl]thio]propanoate
Ethyl-3-[(diisopropoxyphosphorothioyl)sulfanyl]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-((bis(1-methylethoxy)phosphinothioyl)thio)-, ethyl ester
Propanoic acid, 3-[[bis(1-methylethoxy)phosphinothioyl]thio]-, ethyl ester [ACD/Index Name]
[71735-74-5] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 359.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.4±28.4 °C
Index of Refraction: 1.500
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.26
ACD/KOC (pH 5.5): 2869.13
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 475.26
ACD/KOC (pH 7.4): 2869.13
Polar Surface Area: 112 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 273.1±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000161  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.905
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.273 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -4.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0860
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7983  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3242
   Biowin6 (MITI Non-Linear Model):   0.1433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8834
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 8.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.00816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.7777 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.9
      Log Koc:  2.458 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.493 (BCF = 311.3)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1260  hours   (52.51 days)
    Half-Life from Model Lake :  1.39E+004  hours   (579 days)

 Removal In Wastewater Treatment:
    Total removal:              37.37  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.96  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           1.62         1000       
   Water     23.4            360          1000       
   Soil      72.3            720          1000       
   Sediment  4.13            3.24e+003    0          
     Persistence Time: 481 hr

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