ChemSpider 2D Image | (+)-Gliocladin A | C24H24N4O3S2

(+)-Gliocladin A

  • Molecular FormulaC24H24N4O3S2
  • Average mass480.602 Da
  • Monoisotopic mass480.128967 Da
  • ChemSpider ID17257469

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(+)-Gliocladin A
(+)-Bionectin C
(3S,5aR,10bR,11S,11aS)-11-Hydroxy-10b-(1H-indol-3-yl)-2-methyl-3,11a-bis(methylsulfanyl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-1,4(3H,5aH)-dion [German] [ACD/IUPAC Name]
(3S,5aR,10bR,11S,11aS)-11-Hydroxy-10b-(1H-indol-3-yl)-2-methyl-3,11a-bis(methylsulfanyl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [ACD/IUPAC Name]
(3S,5aR,10bR,11S,11aS)-11-Hydroxy-10b-(1H-indol-3-yl)-2-méthyl-3,11a-bis(méthylsulfanyl)-6,10b,11,11a-tétrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione [French] [ACD/IUPAC Name]
2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6,10b,11,11a-tetrahydro-11-hydroxy-10b-(1H-indol-3-yl)-2-methyl-3,11a-bis(methylthio)-, (3S,5aR,10bR,11S,11aS)- [ACD/Index Name]
bionectin C
Gliocladin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518869/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 807.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 441.9±34.3 °C
Index of Refraction: 1.794
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.99
ACD/KOC (pH 5.5): 612.73
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.99
ACD/KOC (pH 7.4): 612.78
Polar Surface Area: 139 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 88.3±5.0 dyne/cm
Molar Volume: 311.1±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-021  (Modified Grain method)
    Subcooled liquid VP: 5.86E-018 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):  0.008165
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1145.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -16.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4962
   Biowin2 (Non-Linear Model)     :   0.0648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2132
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0924
 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):  7.81E-016 Pa (5.86E-018 mm Hg)
  Log Koa (Koawin est  ): 22.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E+009 
       Octanol/air (Koa) model:  1E+010 
   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 = 383.0390 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.105 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.619E+004
      Log Koc:  4.559 

 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 = 3.869 (BCF = 7390)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.512E+015  hours   (1.047E+014 days)
    Half-Life from Model Lake :  2.74E+016  hours   (1.142E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00351         0.67         1000       
   Water     1.71            4.32e+003    1000       
   Soil      49.2            8.64e+003    1000       
   Sediment  49.1            3.89e+004    0          
     Persistence Time: 8.73e+003 hr

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