ChemSpider 2D Image | 2,2'-[(2,5-Dimethoxy-1,4-phenylene)bis(methylenesulfanediyl)]bis(1,3-benzoxazole) | C24H20N2O4S2

2,2'-[(2,5-Dimethoxy-1,4-phenylene)bis(methylenesulfanediyl)]bis(1,3-benzoxazole)

  • Molecular FormulaC24H20N2O4S2
  • Average mass464.557 Da
  • Monoisotopic mass464.086456 Da
  • ChemSpider ID2153457

More details:

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

2,2'-[(2,5-Dimethoxy-1,4-phenylen)bis(methylensulfandiyl)]bis(1,3-benzoxazol) [German] [ACD/IUPAC Name]
2,2'-[(2,5-Dimethoxy-1,4-phenylene)bis(methylenesulfanediyl)]bis(1,3-benzoxazole) [ACD/IUPAC Name]
2,2'-[(2,5-Diméthoxy-1,4-phénylène)bis(méthylènesulfanediyl)]bis(1,3-benzoxazole) [French] [ACD/IUPAC Name]
Benzoxazole, 2,2'-[(2,5-dimethoxy-1,4-phenylene)bis(methylenethio)]bis- [ACD/Index Name]
1,4-bis(benzoxazol-2-ylthiomethyl)-2,5-dimethoxybenzene
2,2'-[(2,5-dimethoxy-1,4-phenylene)bis(methylenethio)]bis-1,3-benzoxazole
2,2'-[(2,5-dimethoxybenzene-1,4-diyl)bis(methanediylsulfanediyl)]bis(1,3-benzoxazole)
2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanyl]-1,3-benzoxazole
309281-54-7 [RN]

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

A2097/0088169 [DBID]
BAS 01183230 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 645.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 344.4±34.3 °C
    Index of Refraction: 1.715
    Molar Refractivity: 129.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.92
    ACD/LogD (pH 5.5): 5.91
    ACD/BCF (pH 5.5): 18270.63
    ACD/KOC (pH 5.5): 39097.01
    ACD/LogD (pH 7.4): 5.91
    ACD/BCF (pH 7.4): 18271.54
    ACD/KOC (pH 7.4): 39098.94
    Polar Surface Area: 121 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 72.2±5.0 dyne/cm
    Molar Volume: 330.4±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  7.58e-005
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -16.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.7127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0563  (months      )
   Biowin4 (Primary Survey Model) :   3.3317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3078
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0640
 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):  7.64E-009 Pa (5.73E-011 mm Hg)
  Log Koa (Koawin est  ): 23.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  393 
       Octanol/air (Koa) model:  4.76E+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 = 188.5881 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 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    :  5.018E+007
      Log Koc:  7.701 

 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 = 4.628 (BCF = 4.247e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.423E+014  hours   (3.093E+013 days)
    Half-Life from Model Lake : 8.098E+015  hours   (3.374E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       1.05e-007       1.36         1000       
   Water     1.26            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.15e+003 hr

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