ChemSpider 2D Image | (2S,2'S)-1,1'-{Disulfanediylbis[(2S)-2-methyl-1-oxo-3,1-propanediyl]}di(2-pyrrolidinecarboxylic acid) | C18H28N2O6S2

(2S,2'S)-1,1'-{Disulfanediylbis[(2S)-2-methyl-1-oxo-3,1-propanediyl]}di(2-pyrrolidinecarboxylic acid)

  • Molecular FormulaC18H28N2O6S2
  • Average mass432.555 Da
  • Monoisotopic mass432.138885 Da
  • ChemSpider ID8178514

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,2'S)-1,1'-{Disulfandiylbis[(2S)-2-methyl-1-oxo-3,1-propandiyl]}di(2-pyrrolidincarbonsäure) [German] [ACD/IUPAC Name]
(2S,2'S)-1,1'-{Disulfandiylbis[(2S)-2-methyl-1-oxo-3,1-propandiyl]}di(2-pyrrolidincarbonsäure) (non-preferred name) [German] [ACD/IUPAC Name]
(2S,2'S)-1,1'-{Disulfanediylbis[(2S)-2-methyl-1-oxo-3,1-propanediyl]}di(2-pyrrolidinecarboxylic acid) [ACD/IUPAC Name]
(2S,2'S)-1,1'-{Disulfanediylbis[(2S)-2-methyl-1-oxo-3,1-propanediyl]}di(2-pyrrolidinecarboxylic acid) (non-preferred name) [ACD/IUPAC Name]
(2S,2'S)-1,1'-{Disulfanediylbis[(2S)-2-methyl-1-oxopropane-3,1-diyl]}dipyrrolidine-2-carboxylic acid (non-preferred name)
64806-05-9 [RN]
Acide (2S,2'S)-1,1'-{disulfanediylbis[(2S)-2-méthyl-1-oxo-3,1-propanediyl]}di(2-pyrrolidinecarboxylique) [French] [ACD/IUPAC Name]
Acide (2S,2'S)-1,1'-{disulfanediylbis[(2S)-2-méthyl-1-oxo-3,1-propanediyl]}di(2-pyrrolidinecarboxylique) (non-preferred name) [French] [ACD/IUPAC Name]
Captopril Disulfide
(2S)-1-[(2S)-3-[(2S)-3-[(2S)-2-carboxy-1-pyrrolidinyl]-2-methyl-3-oxopropyl]disulfanyl-2-methyl-1-oxopropyl]-2-pyrrolidinecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y21D2C2453 [DBID]
SQ 14551 [DBID]
UNII:Y21D2C2453 [DBID]
UNII-Y21D2C2453 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 714.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.0 mmHg at 25°C
    Enthalpy of Vaporization: 113.8±6.0 kJ/mol
    Flash Point: 386.1±32.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -2.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 166 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 312.7±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-014  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  120.2
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5624.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -17.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1073
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8641  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4057  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1824
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0062
 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-009 Pa (1.85E-011 mm Hg)
  Log Koa (Koawin est  ): 19.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  3.63E+006 
   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 = 336.5432 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.883 Min
   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    :  6169
      Log Koc:  3.790 

 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: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.865E+016  hours   (1.194E+015 days)
    Half-Life from Model Lake : 3.126E+017  hours   (1.302E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       8.17e-008       0.763        1000       
   Water     30.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 643 hr

    Click to predict properties on the Chemicalize site


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