ChemSpider 2D Image | 5-Chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide | C14H11ClN2O2S2

5-Chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide

  • Molecular FormulaC14H11ClN2O2S2
  • Average mass338.832 Da
  • Monoisotopic mass337.995056 Da
  • ChemSpider ID1615475

More details:

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

2-Thiophenecarboxamide, 5-chloro-N-(4-methoxy-7-methyl-2-benzothiazolyl)- [ACD/Index Name]
5-Chlor-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-(4-méthoxy-7-méthyl-1,3-benzothiazol-2-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
5-chloro-N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)thiophene-2-carboxamide
862807-63-4 [RN]

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

ZINC02723935 [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: 1.724
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 722.98
    ACD/KOC (pH 5.5): 3868.00
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 509.63
    ACD/KOC (pH 7.4): 2726.57
    Polar Surface Area: 108 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 226.8±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-011  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  0.6752
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -13.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8005
   Biowin2 (Non-Linear Model)     :   0.8453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0566  (months      )
   Biowin4 (Primary Survey Model) :   3.4076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1069
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7891
 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):  1.12E-006 Pa (8.43E-009 mm Hg)
  Log Koa (Koawin est  ): 17.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67 
       Octanol/air (Koa) model:  1.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6693 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.653 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    :  1.38E+004
      Log Koc:  4.140 

 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 = 2.933 (BCF = 858)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.833E+011  hours   (2.014E+010 days)
    Half-Life from Model Lake : 5.272E+012  hours   (2.197E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       1.46e-006       3.3          1000       
   Water     7.11            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

    Click to predict properties on the Chemicalize site


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