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ChemSpider 2D Image | Dimethyl [(2R)-2-methyl-1-oxo-3-phenyl-1-{[(1S)-1-phenylethyl]amino}-2-propanyl]phosphonate | C20H26NO4P

Dimethyl [(2R)-2-methyl-1-oxo-3-phenyl-1-{[(1S)-1-phenylethyl]amino}-2-propanyl]phosphonate

  • Molecular FormulaC20H26NO4P
  • Average mass375.398 Da
  • Monoisotopic mass375.159943 Da
  • ChemSpider ID9501273

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2R)-2-Méthyl-1-oxo-3-phényl-1-{[(1S)-1-phényléthyl]amino}-2-propanyl]phosphonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl [(2R)-2-methyl-1-oxo-3-phenyl-1-{[(1S)-1-phenylethyl]amino}-2-propanyl]phosphonate [ACD/IUPAC Name]
Dimethyl-[(2R)-2-methyl-1-oxo-3-phenyl-1-{[(1S)-1-phenylethyl]amino}-2-propanyl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[(1R)-1-methyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-(phenylmethyl)ethyl]-, dimethyl ester [ACD/Index 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: 560.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.56
ACD/KOC (pH 5.5): 687.37
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.56
ACD/KOC (pH 7.4): 687.36
Polar Surface Area: 74 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 325.6±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) =  3.39

 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):  5.525
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  724.07 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 :   6.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -12.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.9438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0724  (months      )
   Biowin4 (Primary Survey Model) :   3.2994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1921
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9909
 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  ): 15.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  2.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8413 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.908 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    :  2407
      Log Koc:  3.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.910 (BCF = 81.37)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+011  hours   (7.444E+009 days)
    Half-Life from Model Lake : 1.949E+012  hours   (8.12E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       3.36e-007       7.82         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.614           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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