ChemSpider 2D Image | Ethyl (diethoxyphosphoryl)[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl)amino]acetate | C16H31N2O8P

Ethyl (diethoxyphosphoryl)[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl)amino]acetate

  • Molecular FormulaC16H31N2O8P
  • Average mass410.400 Da
  • Monoisotopic mass410.181793 Da
  • ChemSpider ID9091846

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(Diéthoxyphosphoryl)[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-alanyl)amino]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(diethoxyphosphinyl)-2-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (diethoxyphosphoryl)[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl)amino]acetate [ACD/IUPAC Name]
Ethyl-(diethoxyphosphoryl)[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl)amino]acetat [German] [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: 548.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.4±30.1 °C
Index of Refraction: 1.464
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.26
ACD/KOC (pH 5.5): 310.40
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.26
ACD/KOC (pH 7.4): 310.30
Polar Surface Area: 139 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 352.0±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  348.7
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.190E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -12.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.9622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1194  (months      )
   Biowin4 (Primary Survey Model) :   3.7302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0355
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7049
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9007 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.286E+005
      Log Koc:  5.517 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.372E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.499  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.093 (BCF = 1.238)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+011  hours   (9.22E+009 days)
    Half-Life from Model Lake : 2.414E+012  hours   (1.006E+011 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       6.15e-007       4.08         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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