ChemSpider 2D Image | (2E)-N-(1,3-Benzothiazol-2-yl)-3-(2-chlorophenyl)acrylamide | C16H11ClN2OS

(2E)-N-(1,3-Benzothiazol-2-yl)-3-(2-chlorophenyl)acrylamide

  • Molecular FormulaC16H11ClN2OS
  • Average mass314.789 Da
  • Monoisotopic mass314.028076 Da
  • ChemSpider ID733964

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(1,3-Benzothiazol-2-yl)-3-(2-chlorophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(1,3-Benzothiazol-2-yl)-3-(2-chlorophényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-(1,3-Benzothiazol-2-yl)-3-(2-chlorphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[(2E)-1,3-Benzothiazol-2(3H)-ylidene]-3-(2-chlorophenyl)acrylamide
2-propenamide, N-[(2E)-2(3H)-benzothiazolylidene]-3-(2-chlorophenyl)-, (2E)-
2-Propenamide, N-2-benzothiazolyl-3-(2-chlorophenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)prop-2-enamide
(2E)-N-[(2E)-1,3-benzothiazol-2(3H)-ylidene]-3-(2-chlorophenyl)prop-2-enamide
(2E)-N-1,3-benzothiazol-2-yl-3-(2-chlorophenyl)acrylamide
(2E)-N-benzothiazol-2-yl-3-(2-chlorophenyl)prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37129315 [DBID]
ZINC00368876 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.760
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1004.42
    ACD/KOC (pH 5.5): 4900.28
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 919.78
    ACD/KOC (pH 7.4): 4487.33
    Polar Surface Area: 70 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 220.1±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  1.066
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.033E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -12.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.3131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2427  (months      )
   Biowin4 (Primary Survey Model) :   3.4337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0134
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0446
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 17.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  3.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.1729 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 176.8329 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.737 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.726 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.764E+005
      Log Koc:  5.247 

 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 = 2.884 (BCF = 765)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+011  hours   (5.771E+009 days)
    Half-Life from Model Lake : 1.511E+012  hours   (6.296E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       2.12e-006       1.4          1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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