ChemSpider 2D Image | (3S,6S)-3-(Hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)-2,5-piperazinedione | C16H19N3O3S2

(3S,6S)-3-(Hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)-2,5-piperazinedione

  • Molecular FormulaC16H19N3O3S2
  • Average mass365.470 Da
  • Monoisotopic mass365.086792 Da
  • ChemSpider ID9535485

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-3-(Hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3-(Hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3-(Hydroxyméthyl)-6-(1H-indol-3-ylméthyl)-3,6-bis(méthylsulfanyl)-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylthio)-, (3S,6S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL470548/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 776.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.5±32.9 °C
Index of Refraction: 1.712
Molar Refractivity: 98.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 123.46
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.82
ACD/KOC (pH 7.4): 122.58
Polar Surface Area: 145 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 76.2±5.0 dyne/cm
Molar Volume: 251.2±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-019  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  0.02761
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -14.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.8100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9440  (months      )
   Biowin4 (Primary Survey Model) :   3.4854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2101
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5675
 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):  1.16E-013 Pa (8.69E-016 mm Hg)
  Log Koa (Koawin est  ): 20.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+007 
       Octanol/air (Koa) model:  2.37E+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 = 233.0533 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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    :  2226
      Log Koc:  3.348 

 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 = 3.390 (BCF = 2455)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.058E+013  hours   (1.274E+012 days)
    Half-Life from Model Lake : 3.336E+014  hours   (1.39E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.0116          1.1          1000       
   Water     2.52            1.44e+003    1000       
   Soil      36.4            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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