ChemSpider 2D Image | N-(6-Chloro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide | C16H13ClN2O3S

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

  • Molecular FormulaC16H13ClN2O3S
  • Average mass348.804 Da
  • Monoisotopic mass348.033539 Da
  • ChemSpider ID2395429

More details:

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

Benzamide, N-(6-chloro-2-benzothiazolyl)-3,4-dimethoxy- [ACD/Index Name]
N-(6-Chlor-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(6-Chloro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(6-Chloro-1,3-benzothiazol-2-yl)-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
(3,4-dimethoxyphenyl)-N-(6-chlorobenzothiazol-2-yl)carboxamide
308294-59-9 [RN]
AC1MJTXG
AC1Q46LL
AGN-PC-0KPSLD
AVLPGCJTONUUAG-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09864055 [DBID]
BAS 02782831 [DBID]
EU-0068177 [DBID]
ZINC04031935 [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: 1.687
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 503.97
    ACD/KOC (pH 5.5): 2990.95
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 454.23
    ACD/KOC (pH 7.4): 2695.79
    Polar Surface Area: 89 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 245.1±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-011  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  2.854
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.722E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -14.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8730
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0513  (months      )
   Biowin4 (Primary Survey Model) :   3.5388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2478
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5098
 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):  7.75E-007 Pa (5.81E-009 mm Hg)
  Log Koa (Koawin est  ): 17.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87 
       Octanol/air (Koa) model:  2.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4060 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.096E+004
      Log Koc:  4.040 

 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 = 2.315 (BCF = 206.5)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.97E+012  hours   (2.071E+011 days)
    Half-Life from Model Lake : 5.422E+013  hours   (2.259E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       2.35e-007       10.5         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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