ChemSpider 2D Image | (1S,9S)-6-Chloro-5-hydroxy-17-methoxy-2-oxa-10,11,12,13-tetrathia-15,17-diazatetracyclo[12.2.2.0~1,9~.0~3,8~]octadeca-3,5,7-triene-16,18-dione | C12H9ClN2O5S4

(1S,9S)-6-Chloro-5-hydroxy-17-methoxy-2-oxa-10,11,12,13-tetrathia-15,17-diazatetracyclo[12.2.2.01,9.03,8]octadeca-3,5,7-triene-16,18-dione

  • Molecular FormulaC12H9ClN2O5S4
  • Average mass424.923 Da
  • Monoisotopic mass423.908264 Da
  • ChemSpider ID9684917

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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(1S,9S)-6-Chlor-5-hydroxy-17-methoxy-2-oxa-10,11,12,13-tetrathia-15,17-diazatetracyclo[12.2.2.01,9.03,8]octadeca-3,5,7-trien-16,18-dion [German] [ACD/IUPAC Name]
(1S,9S)-6-Chloro-5-hydroxy-17-methoxy-2-oxa-10,11,12,13-tetrathia-15,17-diazatetracyclo[12.2.2.01,9.03,8]octadeca-3,5,7-triene-16,18-dione [ACD/IUPAC Name]
(1S,9S)-6-Chloro-5-hydroxy-17-méthoxy-2-oxa-10,11,12,13-tétrathia-15,17-diazatétracyclo[12.2.2.01,9.03,8]octadéca-3,5,7-triène-16,18-dione [French] [ACD/IUPAC Name]
12bH-7a,5-(Iminomethano)-7H-benzofuro[2,3-h]-1,2,3,4,6-tetrathiazonine-7,14-dione, 11-chloro-5,6-dihydro-10-hydroxy-13-methoxy-, (7aS,12bS)- [ACD/Index Name]
(7aS,12bS)-11-chloro-10-hydroxy-13-methoxy-5,6-dihydro-7H,12bH-7a,5-(epiminomethano)[1]benzofuro[2,3-h][1,2,3,4,6]tetrathiazonine-7,14-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512142/
Tetrathioaspirochlorine

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.860
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.60
ACD/KOC (pH 5.5): 162.03
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.18
ACD/KOC (pH 7.4): 97.58
Polar Surface Area: 189 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 115.5±5.0 dyne/cm
Molar Volume: 217.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-016  (Modified Grain method)
    Subcooled liquid VP: 3.42E-013 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):  290.6
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6368
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7855  (months      )
   Biowin4 (Primary Survey Model) :   3.2382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0726
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4075
 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):  4.56E-011 Pa (3.42E-013 mm Hg)
  Log Koa (Koawin est  ): 12.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+004 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 684.1046 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.257 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    :  1.646E+004
      Log Koc:  4.216 

 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 = 0.605 (BCF = 4.029)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.837E+009  hours   (3.265E+008 days)
    Half-Life from Model Lake : 8.549E+010  hours   (3.562E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0183          0.375        1000       
   Water     36.8            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 965 hr

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