ChemSpider 2D Image | Alacepril | C20H26N2O5S

Alacepril

  • Molecular FormulaC20H26N2O5S
  • Average mass406.496 Da
  • Monoisotopic mass406.156250 Da
  • ChemSpider ID64993
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]-L-prolyl-L-phenylalanin [German] [ACD/IUPAC Name]
1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]-L-prolyl-L-phenylalanine [ACD/IUPAC Name]
1-[(2S)-3-(Acétylsulfanyl)-2-méthylpropanoyl]-L-prolyl-L-phénylalanine [French] [ACD/IUPAC Name]
5458
74258-86-9 [RN]
Alacepril [INN] [JAN] [JP15] [Wiki]
Alaceprilum [Latin]
Cetapril [Trade name]
L-Phenylalanine, 1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl- [ACD/Index Name]
N-[1-[(S)-3-Mercapto-2-methylpropionyl]-L-prolyl]-3-phenyl-L-alanine Acetate (Ester)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3634372 [DBID]
D01900 [DBID]
DU 1219 [DBID]
DU-1219 [DBID]
NSC 338157 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 679.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 364.5±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 317.3±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-014  (Modified Grain method)
    Subcooled liquid VP: 2.69E-011 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):  493.2
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53570 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.431E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2298
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9940  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2791
 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):  3.59E-009 Pa (2.69E-011 mm Hg)
  Log Koa (Koawin est  ): 16.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  836 
       Octanol/air (Koa) model:  4.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1905 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554.6
      Log Koc:  2.744 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+014  hours   (4.684E+012 days)
    Half-Life from Model Lake : 1.226E+015  hours   (5.11E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.45e-006       4            1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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