ChemSpider 2D Image | 2,4-Dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide | C15H10Cl2N2O2S

2,4-Dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

  • Molecular FormulaC15H10Cl2N2O2S
  • Average mass353.223 Da
  • Monoisotopic mass351.984009 Da
  • ChemSpider ID971949

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

2,4-Dichlor-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(6-méthoxy-1,3-benzothiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-(6-methoxy-2-benzothiazolyl)- [ACD/Index Name]
benzamide, 2,4-dichloro-N-[(2Z)-6-methoxy-2(3H)-benzothiazolylidene]-
(2,4-dichlorophenyl)-N-(6-methoxybenzothiazol-2-yl)carboxamide
2,4-dichloro-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
2,4-Dichloro-N-(6-methoxy-benzothiazol-2-yl)-benzamide
2,4-dichloro-N-[(2Z)-6-methoxy-1,3-benzothiazol-2(3H)-ylidene]benzamide
312591-80-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00255206 [DBID]
ZINC00887947 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1751.66
    ACD/KOC (pH 5.5): 7289.70
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1309.01
    ACD/KOC (pH 7.4): 5447.55
    Polar Surface Area: 79 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 233.0±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-011  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  0.3207
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.637E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -12.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.2500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8931  (months      )
   Biowin4 (Primary Survey Model) :   3.2900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0452
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0105
 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):  1.04E-006 Pa (7.77E-009 mm Hg)
  Log Koa (Koawin est  ): 17.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  2.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1702 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.493E+004
      Log Koc:  4.397 

 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 = 3.147 (BCF = 1402)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.001E+011  hours   (1.667E+010 days)
    Half-Life from Model Lake : 4.365E+012  hours   (1.819E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       1.81e-006       6.24         1000       
   Water     6.16            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

    Click to predict properties on the Chemicalize site


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