ChemSpider 2D Image | Benzyl (2R)-1-[N-(phenylacetyl)glycyl]-2-aziridinecarboxylate | C20H20N2O4

Benzyl (2R)-1-[N-(phenylacetyl)glycyl]-2-aziridinecarboxylate

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID2299814
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(2R)-1-[N-(2-Phénylacétyl)glycyl]-2-aziridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
2-Aziridinecarboxylic acid, 1-[2-[(2-phenylacetyl)amino]acetyl]-, phenylmethyl ester, (2R)- [ACD/Index Name]
Benzyl (2R)-1-[N-(phenylacetyl)glycyl]-2-aziridinecarboxylate [ACD/IUPAC Name]
Benzyl-(2R)-1-[N-(phenylacetyl)glycyl]-2-aziridincarboxylat [German] [ACD/IUPAC Name]
133099-77-1 [RN]
2-Aziridinecarboxylic acid, 1-(((phenylacetyl)amino)acetyl)-, phenylmethyl ester, (R)-
N-(PHENYLACETYL)GLYCYLAZIRIDINE-2-CARBOXYLATE BENZYL ESTER
N-(Phenylacetyl)glycylaziridine-2-carboxylate phenylmethyl ester
N-(Phenylacetyl)glycyl-D-aziridine-2-carboxylic acid
PAGAC

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 613.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.5±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.79
ACD/KOC (pH 5.5): 239.37
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.79
ACD/KOC (pH 7.4): 239.37
Polar Surface Area: 75 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 273.5±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-009 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):  127.8
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1196.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.789E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4851
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9204  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3131
   Biowin6 (MITI Non-Linear Model):   0.1256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8294
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  7.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4119 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.085E+004
      Log Koc:  4.036 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.800  days   
  Kb Half-Life at pH 7:       1.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.807 (BCF = 6.406)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+010  hours   (5.901E+008 days)
    Half-Life from Model Lake : 1.545E+011  hours   (6.438E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000458        9.72         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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