ChemSpider 2D Image | Trandolapril | C24H34N2O5

Trandolapril

  • Molecular FormulaC24H34N2O5
  • Average mass430.537 Da
  • Monoisotopic mass430.246765 Da
  • ChemSpider ID4588590
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino}propanoyl]octahydro-1H-indol-2-carbonsäure [German]
(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid
(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)
(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}propanoyl]octahydro-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)
(2S,3aR,7aS)-1-[(S)-N-[(S)-1-carboxy-3-phenylpropyl]alanyl]hexahydro-2-indolinecarboxylic acid 1-ethyl ester
(3aR,7aS)-1-[N-[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanyl]octahydroindole-2(S)-carboxylic acid
[2S-[1[R*(R*)],2a,3aa,7ab]]-1-[2-[[1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid
1T0N3G9CRC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 6594 [DBID]
CI-907 [DBID]
D00383 [DBID]
RU 44570 [DBID]
RU-44570 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C09AA10 Wikidata Q929420
    • Bio Activity:

      Angiotensin-converting Enzyme (ACE) MedChem Express HY-B0592
      Metabolism/Protease MedChem Express HY-B0592
      Metabolism/Protease; MedChem Express HY-B0592
      Trandolapril(RU44570) is an ACE inhibitor used to treat high blood pressure. MedChem Express
      Trandolapril(RU44570) is an ACE inhibitor used to treat high blood pressure.; Target: ACE; Trandolapril is an ACE inhibitor used to treat high blood pressure, it may also be used to treat other conditions. MedChem Express HY-B0592
      Trandolapril(RU44570) is an ACE inhibitor used to treat high blood pressure.;Target: ACE;Trandolapril is an ACE inhibitor used to treat high blood pressure, it may also be used to treat other conditions. Trandolapril acts by competitive inhibition of Angiotensin Converting Enzyme (ACE), a key enzyme in the renin-angiotensin system (RAS pathway) which plays an important role in regulating blood pressure. From Wikipedia. MedChem Express HY-B0592

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.4±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 14.06
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 364.6±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  1.105
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  533.97 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 :   4.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -13.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3362
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6699  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0262  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2357
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4972
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 17.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  8.49E+004 
   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 = 129.7945 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 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    :  3087
      Log Koc:  3.490 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.658E+012  hours   (1.108E+011 days)
    Half-Life from Model Lake :   2.9E+013  hours   (1.208E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       6.46e-005       1.98         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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