Found 53 results

Search term: MF = 'C_{22}H_{16}N_{2}O_{6}S_{2}'
ChemSpider 2D Image | 2,2'-Disulfanediylbis(6-methoxy-4-methyl-5,8-quinolinedione) | C22H16N2O6S2

2,2'-Disulfanediylbis(6-methoxy-4-methyl-5,8-quinolinedione)

  • Molecular FormulaC22H16N2O6S2
  • Average mass468.502 Da
  • Monoisotopic mass468.044983 Da
  • ChemSpider ID8918237

More details:

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

2,2'-Disulfandiylbis(6-methoxy-4-methyl-5,8-chinolindion) [German] [ACD/IUPAC Name]
2,2'-Disulfanediylbis(6-méthoxy-4-méthyl-5,8-quinoléinedione) [French] [ACD/IUPAC Name]
2,2'-Disulfanediylbis(6-methoxy-4-methyl-5,8-quinolinedione) [ACD/IUPAC Name]
5,8-Quinolinedione, 2,2'-dithiobis[6-methoxy-4-methyl- [ACD/Index Name]
199281-92-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 781.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 426.6±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.58
ACD/KOC (pH 5.5): 648.96
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.58
ACD/KOC (pH 7.4): 648.96
Polar Surface Area: 163 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 80.6±5.0 dyne/cm
Molar Volume: 304.9±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-015  (Modified Grain method)
    Subcooled liquid VP: 2.46E-012 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):  178.7
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.581 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -18.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3427
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1622
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2044
 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):  3.28E-010 Pa (2.46E-012 mm Hg)
  Log Koa (Koawin est  ): 19.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+003 
       Octanol/air (Koa) model:  5.92E+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 = 259.3944 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.689 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.750000 E-17 cm3/molecule-sec
      Half-Life =     0.655 Days (at 7E11 mol/cm3)
      Half-Life =     15.717 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    :  5066
      Log Koc:  3.705 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+017  hours   (5.973E+015 days)
    Half-Life from Model Lake : 1.564E+018  hours   (6.516E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.39e-008       0.931        1000       
   Water     47.9            4.32e+003    1000       
   Soil      52              8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement