ChemSpider 2D Image | Spirapril | C22H30N2O5S2

Spirapril

  • Molecular FormulaC22H30N2O5S2
  • Average mass466.614 Da
  • Monoisotopic mass466.159607 Da
  • ChemSpider ID4470933

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(8S)-7-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-carbonsäure [German] [ACD/IUPAC Name]
(8S)-7-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid [ACD/IUPAC Name]
(8S)-7-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (non-preferred name)
(8S)-7[(S)-N-[(S)-1-carboxy-3-phenylpropyl]alanyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid 1-ethyl ester
[8S-[7[R*(R*)],8R*]]-7-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
83647-97-6 [RN]
Acide (8S)-7-[(2S)-2-{[(2S)-1-éthoxy-1-oxo-4-phényl-2-butanyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylique [French] [ACD/IUPAC Name]
Espirapril [Spanish] [INN]
spirapril [French] [INN]
Spirapril [INN] [Wiki]
More...

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

6006 [DBID]
96U2K78I3V [DBID]
BRN 4277924 [DBID]
SCH-33844 [DBID]
UNII:96U2K78I3V [DBID]
UNII-96U2K78I3V [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 375.8±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.29
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 352.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.5538
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  794.64 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 :   1.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.299E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -18.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1351
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1514
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7903
 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):  1.6E-009 Pa (1.2E-011 mm Hg)
  Log Koa (Koawin est  ): 22.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+003 
       Octanol/air (Koa) model:  2.79E+009 
   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 = 132.0146 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 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    :  1.415E+004
      Log Koc:  4.151 

 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: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.573E+016  hours   (3.155E+015 days)
    Half-Life from Model Lake : 8.262E+017  hours   (3.442E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       2.41e-008       1.94         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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