ChemSpider 2D Image | 2-[[4-(6-Methylbenzo[d]thiazol-2-yl)phenyl]carbamoyl]benzoic acid | C22H16N2O3S

2-[[4-(6-Methylbenzo[d]thiazol-2-yl)phenyl]carbamoyl]benzoic acid

  • Molecular FormulaC22H16N2O3S
  • Average mass388.439 Da
  • Monoisotopic mass388.088165 Da
  • ChemSpider ID912111

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

2-[[4-(6-Methylbenzo[d]thiazol-2-yl)phenyl]carbamoyl]benzoic acid
2-{[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}benzoic acid [ACD/IUPAC Name]
299164-58-2 [RN]
Acide 2-{[4-(6-méthyl-1,3-benzothiazol-2-yl)phényl]carbamoyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-(6-methyl-2-benzothiazolyl)phenyl]amino]carbonyl]- [ACD/Index Name]
2-((4-(6-methylbenzo[d]thiazol-2-yl)phenyl)carbamoyl)benzoic acid
2-([4-(6-METHYL-1,3-BENZOTHIAZOL-2-YL)PHENYL]CARBAMOYL)BENZOIC ACID
2-({[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}carbonyl)benzoic acid
2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00549369 [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: 1.730
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 16.03
    ACD/KOC (pH 5.5): 62.42
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 1.76
    ACD/KOC (pH 7.4): 6.84
    Polar Surface Area: 108 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 279.2±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-015  (Modified Grain method)
    Subcooled liquid VP: 3.02E-012 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):  0.3322
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.293E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -17.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0043
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1920
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8877
 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):  4.03E-010 Pa (3.02E-012 mm Hg)
  Log Koa (Koawin est  ): 21.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+003 
       Octanol/air (Koa) model:  2.22E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9617 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.958E+015  hours   (3.316E+014 days)
    Half-Life from Model Lake : 8.682E+016  hours   (3.617E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       5.75e-007       10.7         1000       
   Water     9.29            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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