ChemSpider 2D Image | Adociaquinone B | C22H17NO6S

Adociaquinone B

  • Molecular FormulaC22H17NO6S
  • Average mass423.439 Da
  • Monoisotopic mass423.077667 Da
  • ChemSpider ID9376110

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(14bS) 12,12-Dioxyde de 14b-méthyl-2,3,10,11-tétrahydro-1H,6H-furo[4',3',2':4,5]tétraphéno[10,9-b][1,4]thiazine-6,8,13(9H,14bH)-trione [French] [ACD/IUPAC Name]
(14bS)-14b-Methyl-2,3,10,11-tetrahydro-1H,6H-furo[4',3',2':4,5]tetrapheno[10,9-b][1,4]thiazin-6,8,13(9H,14bH)-trion-12,12-dioxid [German] [ACD/IUPAC Name]
(14bS)-14b-Methyl-2,3,10,11-tetrahydro-1H,6H-furo[4',3',2':4,5]tetrapheno[10,9-b][1,4]thiazine-6,8,13(9H,14bH)-trione 12,12-dioxide [ACD/IUPAC Name]
1H,6H-Isobenzofuro[1',7':6,7,8]anthra[2,3-b][1,4]thiazine-6,8,13(9H,14bH)-trione, 2,3,10,11-tetrahydro-14b-methyl-, 12,12-dioxide, (14bS)- [ACD/Index Name]
Adociaquinone B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476648/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 741.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 402.3±32.9 °C
Index of Refraction: 1.722
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.55
ACD/KOC (pH 5.5): 363.87
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.55
ACD/KOC (pH 7.4): 363.87
Polar Surface Area: 119 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 81.6±5.0 dyne/cm
Molar Volume: 261.7±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 5.01E-011 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):  72.82
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66160 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.640E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -17.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5910
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9334  (months      )
   Biowin4 (Primary Survey Model) :   2.9915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0493
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4204
 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):  6.68E-009 Pa (5.01E-011 mm Hg)
  Log Koa (Koawin est  ): 19.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  449 
       Octanol/air (Koa) model:  4.58E+006 
   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 = 248.6841 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   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    :  1.051E+004
      Log Koc:  4.021 

 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 = -0.246 (BCF = 0.5672)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.922E+016  hours   (8.006E+014 days)
    Half-Life from Model Lake : 2.096E+017  hours   (8.734E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.7e-008        0.989        1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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