ChemSpider 2D Image | N-[(1R)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-L-proline | C20H28N2O5

N-[(1R)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-L-proline

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID4514913

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-1-((2S)-2-(((1R)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)PROPANOYL)PYRROLIDINE-2-CARBOXYLIC ACID
76420-74-1 [RN]
L-Proline, N-[(1R)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl- [ACD/Index Name]
N-[(1R)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-L-proline
N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl-L-prolin [German] [ACD/IUPAC Name]
N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl-L-proline [ACD/IUPAC Name]
N-[(2R)-1-Éthoxy-1-oxo-4-phényl-2-butanyl]-L-alanyl-L-proline [French] [ACD/IUPAC Name]
N-[(2R)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline
(2S)-1-[(2S)-2-[[(1R)-1-carbethoxy-3-phenyl-propyl]amino]propanoyl]proline
(2S)-1-[(2S)-2-[[(1R)-1-ethoxycarbonyl-3-phenylpropyl]amino]-1-oxopropyl]-2-pyrrolidinecarboxylic acid
More...

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

S7IJ7OBG9V [DBID]
PubChem Substance ID 329831176 [DBID]
UNII:S7IJ7OBG9V [DBID]
UNII-S7IJ7OBG9V [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 306.0±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.58
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 312.6±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  34.88
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24430 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3619
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7895  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3323
   Biowin6 (MITI Non-Linear Model):   0.0828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3361
 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):  2.47E-007 Pa (1.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  5.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0492 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 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    :  1358
      Log Koc:  3.133 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.401E+012  hours   (1.417E+011 days)
    Half-Life from Model Lake :  3.71E+013  hours   (1.546E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       7.21e-006       2.17         1000       
   Water     19              360          1000       
   Soil      80.9            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 750 hr

Click to predict properties on the Chemicalize site


Advertisement