ChemSpider 2D Image | rostratin A | C18H24N2O6S2

rostratin A

  • Molecular FormulaC18H24N2O6S2
  • Average mass428.523 Da
  • Monoisotopic mass428.107574 Da
  • ChemSpider ID9468276

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-Tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-2,12-dion [German] [ACD/IUPAC Name]
(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-Tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,12-dione [ACD/IUPAC Name]
(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-Tétrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,12-dione [French] [ACD/IUPAC Name]
7H,13H-6a,13a-Epidithio-1H,6H-pyrazino[1,2-a:4,5-a']diindole-6,13-dione, dodecahydro-1,4,8,11-tetrahydroxy-, (1S,4S,4aS,6aR,7aS,8S,11S,11aS,13aR,14aS)- [ACD/Index Name]
rostratin A
(1S,4S,4aS,6aR,7aS,8S,11S,11aS,13aR,14aS)-1,4,8,11-tetrahydroxydodecahydro-1H,7H-6a,13a-epidithiopyrazino[1,2-a:4,5-a']diindole-6,13-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462959/

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

Density: 1.8±0.1 g/cm3
Boiling Point: 807.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.6±6.0 kJ/mol
Flash Point: 442.0±34.3 °C
Index of Refraction: 1.798
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.88
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.88
Polar Surface Area: 172 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 112.0±5.0 dyne/cm
Molar Volume: 241.7±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-020  (Modified Grain method)
    Subcooled liquid VP: 4.22E-017 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):  112.7
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -12.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2309
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6883
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8415
 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):  5.63E-015 Pa (4.22E-017 mm Hg)
  Log Koa (Koawin est  ): 12.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+008 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.0614 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.837 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    :  70.47
      Log Koc:  1.848 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.06E+010  hours   (2.525E+009 days)
    Half-Life from Model Lake : 6.611E+011  hours   (2.755E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0624          0.828        1000       
   Water     52.6            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 609 hr

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