ChemSpider 2D Image | 1,5-Bis((1-(2-hydroxyethyl)-1,2,4-triazol-3-yl)thio)anthraquinone | C22H18N6O4S2

1,5-Bis((1-(2-hydroxyethyl)-1,2,4-triazol-3-yl)thio)anthraquinone

  • Molecular FormulaC22H18N6O4S2
  • Average mass494.546 Da
  • Monoisotopic mass494.083099 Da
  • ChemSpider ID137125

More details:

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

1,5-Bis((1-(2-hydroxyethyl)-1,2,4-triazol-3-yl)thio)anthraquinone
1,5-Bis[[1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]thio]-9,10-anthracenedione
1,5-Bis{[1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,5-Bis{[1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-9,10-anthraquinone [ACD/IUPAC Name]
1,5-Bis{[1-(2-hydroxyéthyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-9,10-anthraquinone [French] [ACD/IUPAC Name]
71673-15-9 [RN]
9,10-Anthracenedione, 1,5-bis((1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl)thio)-
9,10-Anthracenedione, 1,5-bis[[1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1,5-BIS({[1-(2-HYDROXYETHYL)-1,2,4-TRIAZOL-3-YL]SULFANYL})ANTHRACENE-9,10-DIONE
1,5-BIS({[1-(2-HYDROXYETHYL)-1H-1,2,4-TRIAZOL-3-YL]SULFANYL})-9,10-DIHYDROANTHRACENE-9,10-DIONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 878.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.8±3.0 kJ/mol
Flash Point: 485.3±37.1 °C
Index of Refraction: 1.809
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.06
ACD/KOC (pH 5.5): 308.24
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.06
ACD/KOC (pH 7.4): 308.27
Polar Surface Area: 187 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 78.1±7.0 dyne/cm
Molar Volume: 302.3±7.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-022  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  1.218
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -21.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8432
   Biowin2 (Non-Linear Model)     :   0.0639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0620
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 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):  1.52E-016 Pa (1.14E-018 mm Hg)
  Log Koa (Koawin est  ): 23.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+010 
       Octanol/air (Koa) model:  6.17E+010 
   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 =  21.5691 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.951 Hrs
   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    :  8079
      Log Koc:  3.907 

 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 = -0.662 (BCF = 0.2175)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+020  hours   (5.827E+018 days)
    Half-Life from Model Lake : 1.526E+021  hours   (6.357E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.000184        11.9         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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