Found 33 results

Search term: MF = 'C_{22}H_{16}N_{2}S_{2}'
ChemSpider 2D Image | 2,2'-[1,4-Phenylenebis(methylene)]bis(1,3-benzothiazole) | C22H16N2S2

2,2'-[1,4-Phenylenebis(methylene)]bis(1,3-benzothiazole)

  • Molecular FormulaC22H16N2S2
  • Average mass372.506 Da
  • Monoisotopic mass372.075500 Da
  • ChemSpider ID6140668

More details:

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

2,2'-(1,4-Phenylendimethylen)bis(1,3-benzothiazol) [German] [ACD/IUPAC Name]
2,2'-(1,4-Phénylènediméthylène)bis(1,3-benzothiazole) [French] [ACD/IUPAC Name]
2,2'-[1,4-Phenylenebis(methylene)]bis(1,3-benzothiazole) [ACD/IUPAC Name]
Benzothiazole, 2,2'-[1,4-phenylenebis(methylene)]bis- [ACD/Index Name]

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

AK-249/12981044 [DBID]
ZINC05949180 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 279.3±18.5 °C
Index of Refraction: 1.739
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10411.57
ACD/KOC (pH 5.5): 26140.57
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10412.60
ACD/KOC (pH 7.4): 26143.15
Polar Surface Area: 82 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 281.9±3.0 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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.32E-009 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):  0.0004909
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6795
   Biowin2 (Non-Linear Model)     :   0.2448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2263  (months      )
   Biowin4 (Primary Survey Model) :   3.1732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4088
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5527
 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):  3.09E-007 Pa (2.32E-009 mm Hg)
  Log Koa (Koawin est  ): 17.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7 
       Octanol/air (Koa) model:  2.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5587 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.794E+007
      Log Koc:  7.446 

 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 = 4.579 (BCF = 3.789e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.485E+009  hours   (2.286E+008 days)
    Half-Life from Model Lake : 5.984E+010  hours   (2.493E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.000272        6.03         1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 6.05e+003 hr

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