ChemSpider 2D Image | (2Z)-2-(1,3-Benzothiazol-2-yl)-3-(3-chloro-5-hydroxy-4-methoxyphenyl)acrylonitrile | C17H11ClN2O2S

(2Z)-2-(1,3-Benzothiazol-2-yl)-3-(3-chloro-5-hydroxy-4-methoxyphenyl)acrylonitrile

  • Molecular FormulaC17H11ClN2O2S
  • Average mass342.799 Da
  • Monoisotopic mass342.022980 Da
  • ChemSpider ID5768603

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(1,3-Benzothiazol-2-yl)-3-(3-chlor-5-hydroxy-4-methoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
(2Z)-2-(1,3-Benzothiazol-2-yl)-3-(3-chloro-5-hydroxy-4-methoxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-2-(1,3-Benzothiazol-2-yl)-3-(3-chloro-5-hydroxy-4-méthoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
2-Benzothiazoleacetonitrile, α-[(3-chloro-5-hydroxy-4-methoxyphenyl)methylene]-, (αZ)- [ACD/Index Name]
(2Z)-2-(1,3-benzothiazol-2-yl)-3-(3-chloro-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
(2Z)-2-benzothiazol-2-yl-3-(5-chloro-3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-chloro-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
392739-40-1 [RN]

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

ZINC04994549 [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: 564.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 295.0±32.9 °C
    Index of Refraction: 1.730
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2658.14
    ACD/KOC (pH 5.5): 9826.76
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2020.68
    ACD/KOC (pH 7.4): 7470.15
    Polar Surface Area: 94 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 67.3±3.0 dyne/cm
    Molar Volume: 237.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-011  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  2.254
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.198 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.962E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -14.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9566
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1509  (months      )
   Biowin4 (Primary Survey Model) :   3.2394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0855
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0331
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 18.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  4.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5207 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.168 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.477E+005
      Log Koc:  5.169 

 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 = 2.201 (BCF = 158.9)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+013  hours   (5.174E+011 days)
    Half-Life from Model Lake : 1.355E+014  hours   (5.644E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       3.1e-007        4.91         1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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