ChemSpider 2D Image | Dimethyl [(3S)-3-(benzylamino)-2-oxo-4-phenylbutyl]phosphonate | C19H24NO4P

Dimethyl [(3S)-3-(benzylamino)-2-oxo-4-phenylbutyl]phosphonate

  • Molecular FormulaC19H24NO4P
  • Average mass361.372 Da
  • Monoisotopic mass361.144287 Da
  • ChemSpider ID9512321

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(3S)-3-(Benzylamino)-2-oxo-4-phénylbutyl]phosphonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl [(3S)-3-(benzylamino)-2-oxo-4-phenylbutyl]phosphonate [ACD/IUPAC Name]
Dimethyl-[(3S)-3-(benzylamino)-2-oxo-4-phenylbutyl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[(3S)-2-oxo-4-phenyl-3-[(phenylmethyl)amino]butyl]-, 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: 493.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 33.13
ACD/KOC (pH 5.5): 302.27
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.96
ACD/KOC (pH 7.4): 984.92
Polar Surface Area: 74 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 308.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  247.7
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2416
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3246
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.9392 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.8
      Log Koc:  2.662 

 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 = 1.407 (BCF = 25.55)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.393E+010  hours   (1.414E+009 days)
    Half-Life from Model Lake : 3.702E+011  hours   (1.542E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       1.26e-006       2.38         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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