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ChemSpider 2D Image | 2-[(E)-{[4-(1,3-Benzothiazol-2-yl)phenyl]imino}methyl]-6-bromo-4-chlorophenol | C20H12BrClN2OS

2-[(E)-{[4-(1,3-Benzothiazol-2-yl)phenyl]imino}methyl]-6-bromo-4-chlorophenol

  • Molecular FormulaC20H12BrClN2OS
  • Average mass443.744 Da
  • Monoisotopic mass441.954224 Da
  • ChemSpider ID13016910

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-{[4-(1,3-Benzothiazol-2-yl)phenyl]imino}methyl]-6-brom-4-chlorphenol [German] [ACD/IUPAC Name]
2-[(E)-{[4-(1,3-Benzothiazol-2-yl)phenyl]imino}methyl]-6-bromo-4-chlorophenol [ACD/IUPAC Name]
2-[(E)-{[4-(1,3-Benzothiazol-2-yl)phényl]imino}méthyl]-6-bromo-4-chlorophénol [French] [ACD/IUPAC Name]
Phenol, 2-[(E)-[[4-(2-benzothiazolyl)phenyl]imino]methyl]-6-bromo-4-chloro- [ACD/Index Name]
(E)-2-(((4-(benzo[d]thiazol-2-yl)phenyl)imino)methyl)-6-bromo-4-chlorophenol
2-[(4-Benzothiazol-2-yl-phenylimino)-methyl]-6-bromo-4-chloro-phenol
321726-41-4 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 581.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 305.2±32.9 °C
    Index of Refraction: 1.716
    Molar Refractivity: 111.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.79
    ACD/LogD (pH 5.5): 7.06
    ACD/BCF (pH 5.5): 131338.05
    ACD/KOC (pH 5.5): 152313.13
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 9428.83
    ACD/KOC (pH 7.4): 10934.64
    Polar Surface Area: 74 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 283.5±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-013  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.03173
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19079 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.024E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -12.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3593
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9323  (months      )
   Biowin4 (Primary Survey Model) :   2.9284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2984
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4067
 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):  8.2E-009 Pa (6.15E-011 mm Hg)
  Log Koa (Koawin est  ): 18.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  5.92E+005 
   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 =  19.3668 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.097E+007
      Log Koc:  7.322 

 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 = 3.671 (BCF = 4685)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.66E+010  hours   (3.192E+009 days)
    Half-Life from Model Lake : 8.357E+011  hours   (3.482E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.00092         13.3         1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

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