ChemSpider 2D Image | (9'Z,13'Z,15'E)-4,11'-Dihydroxy-2',4,9'-trimethyl-4'H,5H,12'H-spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione | C22H26N2O5S3

(9'Z,13'Z,15'E)-4,11'-Dihydroxy-2',4,9'-trimethyl-4'H,5H,12'H-spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione

  • Molecular FormulaC22H26N2O5S3
  • Average mass494.647 Da
  • Monoisotopic mass494.100372 Da
  • ChemSpider ID4944360
  • Double-bond stereo - Double-bond stereo


More details:






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

(9'Z,13'Z,15'E)-4,11'-Dihydroxy-2',4,9'-trimethyl-4'H,5H,12'H-spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione [ACD/IUPAC Name]
Spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]eicosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione, 4,11'-dihydroxy-2',4,9'-trimethyl-, (9'Z,13'Z,15'E)- [ACD/Index Name]
127183-14-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 101.08
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 101.08
Polar Surface Area: 195 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 347.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-022  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  7.861
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.251 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 :   2.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.766E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -15.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5199
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7651  (months      )
   Biowin4 (Primary Survey Model) :   3.1399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1164
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6486
 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):  2.57E-016 Pa (1.93E-018 mm Hg)
  Log Koa (Koawin est  ): 17.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+010 
       Octanol/air (Koa) model:  5.35E+004 
   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 = 462.7837 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.641 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.720001 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.302 Min
   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    :  157.5
      Log Koc:  2.197 

 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 = 1.098 (BCF = 12.52)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.426E+013  hours   (2.261E+012 days)
    Half-Life from Model Lake : 5.919E+014  hours   (2.466E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.01            0.269        1000       
   Water     23.1            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.146           1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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