ChemSpider 2D Image | Methyl N-[(2-cyanoethoxy)(hydroxy)phosphorothioyl]-L-leucinate | C10H19N2O4PS

Methyl N-[(2-cyanoethoxy)(hydroxy)phosphorothioyl]-L-leucinate

  • Molecular FormulaC10H19N2O4PS
  • Average mass294.308 Da
  • Monoisotopic mass294.080322 Da
  • ChemSpider ID9197943

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

L-Leucine, N-[(2-cyanoethoxy)hydroxyphosphinothioyl]-, methyl ester [ACD/Index Name]
Methyl N-[(2-cyanoethoxy)(hydroxy)phosphorothioyl]-L-leucinate [ACD/IUPAC Name]
Methyl-N-[(2-cyanethoxy)(hydroxy)phosphorothioyl]-L-leucinat [German] [ACD/IUPAC Name]
N-[(2-Cyanoéthoxy)(hydroxy)phosphorothioyl]-L-leucinate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 431.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±6.0 kJ/mol
Flash Point: 214.9±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 235.9±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-008  (Modified Grain method)
    Subcooled liquid VP: 9.6E-008 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):  336.2
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1946.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.412E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -10.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0886
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3001
   Biowin6 (MITI Non-Linear Model):   0.1050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  1.28E-005 Pa (9.6E-008 mm Hg)
  Log Koa (Koawin est  ): 12.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.8867 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.5
      Log Koc:  1.628 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.16)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.462E+009  hours   (1.026E+008 days)
    Half-Life from Model Lake : 2.686E+010  hours   (1.119E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       4.55e-005       1.05         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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