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ChemSpider 2D Image | 2,2'-(1,4-Butanediyl)bis(1,3-benzothiazole) | C18H16N2S2

2,2'-(1,4-Butanediyl)bis(1,3-benzothiazole)

  • Molecular FormulaC18H16N2S2
  • Average mass324.463 Da
  • Monoisotopic mass324.075500 Da
  • ChemSpider ID1548854

More details:

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

2,2'-(1,4-Butandiyl)bis(1,3-benzothiazol) [German] [ACD/IUPAC Name]
2,2'-(1,4-Butanediyl)bis(1,3-benzothiazole) [ACD/IUPAC Name]
2,2'-(1,4-Butanediyl)bis(1,3-benzothiazole) [French] [ACD/IUPAC Name]
Benzothiazole, 2,2'-(1,4-butanediyl)bis- [ACD/Index Name]
1,4-bis(benzo[d]thiazol-2-yl)butane
2,2'-(1,4-butanediyl)bis-1,3-benzothiazole
2,2'-butane-1,4-diylbis-1,3-benzothiazole
2-[4-(1,3-benzothiazol-2-yl)butyl]-1,3-benzothiazole
69961-85-9 [RN]
MFCD00498589

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

CBDivE_005393 [DBID]
EU-0034421 [DBID]
ZINC02473090 [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: 489.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 230.8±14.4 °C
    Index of Refraction: 1.716
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3540.17
    ACD/KOC (pH 5.5): 12077.07
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3540.86
    ACD/KOC (pH 7.4): 12079.41
    Polar Surface Area: 82 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 249.6±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.19E-008 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):  0.00445
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -9.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7024
   Biowin2 (Non-Linear Model)     :   0.3907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1999
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1190
 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):  1.09E-005 Pa (8.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9116 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+006
      Log Koc:  6.410 

 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 = 3.977 (BCF = 9474)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+008  hours   (8.122E+006 days)
    Half-Life from Model Lake : 2.127E+009  hours   (8.861E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.000332        6.43         1000       
   Water     3.06            900          1000       
   Soil      47.6            1.8e+003     1000       
   Sediment  49.4            8.1e+003     0          
     Persistence Time: 3.45e+003 hr

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