ChemSpider 2D Image | Benzyl (4R)-1-({(2S,9R)-9-[(acetylsulfanyl)methyl]-10-oxo-2-azecanyl}carbonyl)-4-hydroxy-L-prolinate | C25H34N2O6S

Benzyl (4R)-1-({(2S,9R)-9-[(acetylsulfanyl)methyl]-10-oxo-2-azecanyl}carbonyl)-4-hydroxy-L-prolinate

  • Molecular FormulaC25H34N2O6S
  • Average mass490.612 Da
  • Monoisotopic mass490.213745 Da
  • ChemSpider ID170567
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4R)-1-({(2S,9R)-9-[(Acétylsulfanyl)méthyl]-10-oxo-2-azécanyl}carbonyl)-4-hydroxy-L-prolinate de benzyle [French] [ACD/IUPAC Name]
Benzyl (4R)-1-({(2S,9R)-9-[(acetylsulfanyl)methyl]-10-oxo-2-azecanyl}carbonyl)-4-hydroxy-L-prolinate [ACD/IUPAC Name]
Benzyl-(4R)-1-({(2S,9R)-9-[(acetylsulfanyl)methyl]-10-oxo-2-azecanyl}carbonyl)-4-hydroxy-L-prolinat [German] [ACD/IUPAC Name]
L-Proline, 1-[[(2S,9R)-9-[(acetylthio)methyl]decahydro-10-oxo-2-azecinyl]carbonyl]-4-hydroxy-, phenylmethyl ester, (4R)- [ACD/Index Name]
150126-87-7 [RN]
L-Proline, 1-((9-((acetylthio)methyl)decahydro-10-oxo-2-azecinyl)carbonyl)-4-hydroxy-, phenylmethyl ester, (2S-(2R*(trans),9S*))-
N-((((Acetylthio)methyl)-2-oxo-1-azacyclodec-10-yl)carbonyl)-4-hydroxyl-L-proline benzyl ester

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

Cgs 25155 [DBID]
Cgs-25155 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 725.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 392.2±32.9 °C
Index of Refraction: 1.560
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.49
ACD/KOC (pH 5.5): 447.87
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.49
ACD/KOC (pH 7.4): 447.87
Polar Surface Area: 138 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 397.5±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-019  (Modified Grain method)
    Subcooled liquid VP: 1.42E-016 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):  38.11
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21219 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -17.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3953
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2535
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1172
 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):  1.89E-014 Pa (1.42E-016 mm Hg)
  Log Koa (Koawin est  ): 18.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+008 
       Octanol/air (Koa) model:  1.3E+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 =  79.6023 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 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    :  1957
      Log Koc:  3.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.849E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.755  years  
  Kb Half-Life at pH 7:      37.548  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.503 (BCF = 3.183)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.719E+015  hours   (3.216E+014 days)
    Half-Life from Model Lake : 8.421E+016  hours   (3.509E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0235          3.23         1000       
   Water     32.6            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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