ChemSpider 2D Image | Spiraprilat | C20H26N2O5S2

Spiraprilat

  • Molecular FormulaC20H26N2O5S2
  • Average mass438.561 Da
  • Monoisotopic mass438.128326 Da
  • ChemSpider ID2298317
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(8S)-7-[(2S)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-carbonsäure [German] [ACD/IUPAC Name]
(8S)-7-[(2S)-2-{[(1S)-1-Carboxy-3-phenylpropyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid [ACD/IUPAC Name]
6357
83602-05-5 [RN]
Acide (8S)-7-[(2S)-2-{[(1S)-1-carboxy-3-phénylpropyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylique [French] [ACD/IUPAC Name]
espiraprilat [Spanish] [INN]
QS56V5Y7EC
spiraprilate [French] [INN]
Spiraprilatum [Latin] [INN]
More...

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

D03775 [DBID]
Sch 33861 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 710.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.6±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 311.0±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-015  (Modified Grain method)
    Subcooled liquid VP: 3.26E-012 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):  5.543
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -20.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0469
   Biowin2 (Non-Linear Model)     :   0.9256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6645  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0225
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7218
 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):  4.35E-010 Pa (3.26E-012 mm Hg)
  Log Koa (Koawin est  ): 21.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+003 
       Octanol/air (Koa) model:  4.93E+008 
   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 = 140.6373 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 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    :  8.085E+004
      Log Koc:  4.908 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.112E+019  hours   (1.297E+018 days)
    Half-Life from Model Lake : 3.395E+020  hours   (1.415E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.03e-010       1.83         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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