ChemSpider 2D Image | 4-Chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide | C16H13ClN2O2S

4-Chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

  • Molecular FormulaC16H13ClN2O2S
  • Average mass332.805 Da
  • Monoisotopic mass332.038635 Da
  • ChemSpider ID722840

More details:

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

4-Chlor-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(6-éthoxy-1,3-benzothiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(6-ethoxy-2-benzothiazolyl)- [ACD/Index Name]
(4-chlorophenyl)-N-(6-ethoxybenzothiazol-2-yl)carboxamide
295361-93-2 [RN]
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2(3H)-ylidene)benzamide
4-chloro-N-(6-ethoxybenzo[d]thiazol-2-yl)benzamide
4-Chloro-N-(6-ethoxy-benzothiazol-2-yl)-benzamide
4-chloro-N1-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
More...

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

AE-848/09352018 [DBID]
BIM-0004058.P001 [DBID]
CBMicro_003999 [DBID]
ZINC00506290 [DBID]
ZINC04567285 [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: 1.695
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1238.58
    ACD/KOC (pH 5.5): 5694.29
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1201.84
    ACD/KOC (pH 7.4): 5525.38
    Polar Surface Area: 79 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 237.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.5754
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.527E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -12.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7487
   Biowin2 (Non-Linear Model)     :   0.7698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1448  (months      )
   Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1574
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6776
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 17.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  8.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8848 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.781E+004
      Log Koc:  4.444 

 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 = 3.029 (BCF = 1068)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+011  hours   (9.009E+009 days)
    Half-Life from Model Lake : 2.359E+012  hours   (9.828E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       2.22e-006       5.47         1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

    Click to predict properties on the Chemicalize site


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