ChemSpider 2D Image | Enalapril | C20H28N2O5

Enalapril

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID4534998
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

1-[N-[(S)-1-Carboxy-3-phenylpropyl]-1-alanyl]-L-proline 1'-Ethyl Ester
5117
69PN84IO1A
75847-73-3 [RN]
Acesistem [Trade name]
Amprace [Trade name]
Enacard [Trade name]
enalaprila
enalaprilum [Latin] [INN]
More...

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

MK 421 [DBID]
C06977 [DBID]
DivK1c_000408 [DBID]
KBio1_000408 [DBID]
KBio2_001787 [DBID]
KBio2_004355 [DBID]
KBio2_006923 [DBID]
KBio3_002535 [DBID]
KBioGR_000355 [DBID]
KBioSS_001787 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C09AA02 Wikidata Q422185
    • Target Organs:

      RAAS inhibitor; ACE inhibitor TargetMol T1605
    • Chemical Class:

      A dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen <locant>alpha</locant> to the carboxy group is substituted by the amino group of <stereo>L</stereo>-alanyl-<stereo>L</ stereo>-proline (<stereo>S</stereo>-configuration). ChEBI CHEBI:4784
    • Bio Activity:

      Angiogenesis;Endocrinology/ Hormones TargetMol T1605
      Angiotensin-converting Enzyme (ACE) MedChem Express HY-B0331
      Enalapril is an angiotensin converting enzyme (ACE) inhibitor MedChem Express
      Enalapril is an angiotensin converting enzyme (ACE) inhibitor; Target: ACE; Enalapril belongs to a class of medications called angiotensin converting enzyme inhibitors. MedChem Express HY-B0331
      Enalapril is an angiotensin converting enzyme (ACE) inhibitor;Target: ACEEnalapril belongs to a class of medications called angiotensin converting enzyme inhibitors. Normally angiotensin I is converted to angiotensin II by angiotensin converting enzyme (ACE). Angiotensin II constricts blood vessels, increasing blood pressure. By inhibiting ACE, Enalapril decreases levels of angiotensin II leading to less vasoconstriction and decreased blood pressure. MedChem Express HY-B0331
      Metabolism/Protease MedChem Express HY-B0331
      Metabolism/Protease; MedChem Express HY-B0331
      MRP1;ACE TargetMol T1605

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

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




                    

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