ChemSpider 2D Image | Exserohilone | C20H22N2O6S2

Exserohilone

  • Molecular FormulaC20H22N2O6S2
  • Average mass450.529 Da
  • Monoisotopic mass450.091919 Da
  • ChemSpider ID391169

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4R,4aR,6aS,7aR,11R,11aR,13aS,14aR)-4,11-Dihydroxy-6a,13a-bis(methylsulfanyl)-4a,7,7a,11,11a,13a,14,14a-octahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indol-1,6,8,13(4H,6aH)-tetron [German] [ACD/IUPAC Name]
(4R,4aR,6aS,7aR,11R,11aR,13aS,14aR)-4,11-Dihydroxy-6a,13a-bis(methylsulfanyl)-4a,7,7a,11,11a,13a,14,14a-octahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(4H,6aH)-tetrone [ACD/IUPAC Name]
(4R,4aR,6aS,7aR,11R,11aR,13aS,14aR)-4,11-Dihydroxy-6a,13a-bis(méthylsulfanyl)-4a,7,7a,11,11a,13a,14,14a-octahydro-1H,6H-indolo[1',2':4,5]pyrazino[1,2-a]indole-1,6,8,13(4H,6aH)-tétrone [French] [ACD/IUPAC Name]
1H,6H-Pyrazino[1,2-a:4,5-a']diindole-1,6,8,13(4H,6aH)-tetrone, 4a,7,7a,11,11a,13a,14,14a-octahydro-4,11-dihydroxy-6a,13a-bis(methylthio)-, (4R,4aR,6aS,7aR,11R,11aR,13aS,14aR)- [ACD/Index Name]
99572-22-2 [RN]
Exserohilone

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

C10593 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 812.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.5±6.0 kJ/mol
Flash Point: 445.3±34.3 °C
Index of Refraction: 1.737
Molar Refractivity: 111.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.34
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.34
Polar Surface Area: 166 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 88.9±5.0 dyne/cm
Molar Volume: 277.3±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-020  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  59.8
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34195 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.847E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -18.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   0.4693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9459  (months      )
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4578
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9429
 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):  7.4E-015 Pa (5.55E-017 mm Hg)
  Log Koa (Koawin est  ): 18.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+008 
       Octanol/air (Koa) model:  7.55E+005 
   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 = 205.8653 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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    :  10
      Log Koc:  1.000 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+017  hours   (5.178E+015 days)
    Half-Life from Model Lake : 1.356E+018  hours   (5.649E+016 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       0.0039          1.13         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0963          1.3e+004     0          
     Persistence Time: 1.15e+003 hr

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