ChemSpider 2D Image | 5675 | C22H31N3O5

5675

  • Molecular FormulaC22H31N3O5
  • Average mass417.499 Da
  • Monoisotopic mass417.226379 Da
  • ChemSpider ID50831
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,9S)-9-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-carbonsäure [German] [ACD/IUPAC Name]
(1S,9S)-9-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid [ACD/IUPAC Name]
(1S,9S)-9-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
5675
6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, (1S,9S)- [ACD/Index Name]
88768-40-5 [RN]
8Q9454114Q
Acide (1S,9S)-9-{[(2S)-1-éthoxy-1-oxo-4-phényl-2-butanyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazépine-1-carboxylique [French] [ACD/IUPAC Name]
Cilazapril anhydrous
(1S,9S)-9-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ro-312848 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C09AA08 Wikidata Q867350
    • Bio Activity:

      Angiotensin-converting Enzyme (ACE) MedChem Express HY-A0043
      Cilazapril is a angiotensin-converting enzyme (ACE) inhibitor used for the treatment of hypertension and congestive heart failure. MedChem Express
      Cilazapril is a angiotensin-converting enzyme (ACE) inhibitor used for the treatment of hypertension and congestive heart failure.; Target: ACE; Cilazapril is a new nonthiol group containing angiotensin converting enzyme (ACE) inhibitor. MedChem Express HY-A0043
      Cilazapril is a angiotensin-converting enzyme (ACE) inhibitor used for the treatment of hypertension and congestive heart failure.;Target: ACECilazapril is a new nonthiol group containing angiotensin converting enzyme (ACE) inhibitor. Cilazapril has been investigated in more than 4000 patients with all degrees of hypertension, as well as in the special patient groups such as the elderly, renally impaired, and patients with concomitant diseases, such as congestive cardiac failure or chronic obstructive pulmonary disease [1]. Cilazapril is a very potent and highly effective converting enzyme inhibitor. Doses well below 5 mg/day will probably suffice for therapeutic efficacy [2]. MedChem Express HY-A0043
      Metabolism/Protease MedChem Express HY-A0043
      Metabolism/Protease; MedChem Express HY-A0043

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

Density: 1.3±0.1 g/cm3
Boiling Point: 598.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.5±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 330.3±5.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-014  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  27.46
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3206e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -16.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1322
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7529  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8395  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1566
 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):  4.84E-009 Pa (3.63E-011 mm Hg)
  Log Koa (Koawin est  ): 18.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  620 
       Octanol/air (Koa) model:  6.25E+005 
   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 = 139.5369 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 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    :  6995
      Log Koc:  3.845 

 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: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.683E+014  hours   (2.785E+013 days)
    Half-Life from Model Lake : 7.291E+015  hours   (3.038E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       2.15e-006       1.84         1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.0997          3.24e+003    0          
     Persistence Time: 736 hr




                    

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