ChemSpider 2D Image | 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid | C17H16N4O3S2

4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid

  • Molecular FormulaC17H16N4O3S2
  • Average mass388.464 Da
  • Monoisotopic mass388.066376 Da
  • ChemSpider ID1668509

More details:

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

4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
4-{[4'-Methyl-2'-(propionylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[4'-Methyl-2'-(propionylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[4'-méthyl-2'-(propionylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4'-methyl-2'-[(1-oxopropyl)amino][4,5'-bithiazol]-2-yl]amino]- [ACD/Index Name]
4-(4'-Methyl-2'-propionylamino-[4,5']bithiazolyl-2-ylamino)-benzoic acid
4-[[4-[4-METHYL-2-(PROPANOYLAMINO)-1,3-THIAZOL-5-YL]-1,3-THIAZOL-2-YL]AMINO]BENZOIC ACID
RLI

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

A2213/0093144 [DBID]
BAS 01247317 [DBID]
CBMicro_038340 [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: 1.714
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 20.43
ACD/KOC (pH 5.5): 140.90
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.31
Polar Surface Area: 161 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 264.6±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-014  (Modified Grain method)
    Subcooled liquid VP: 7.44E-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):  0.4411
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7311 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 :   1.38E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -22.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7705
   Biowin2 (Non-Linear Model)     :   0.7818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1646  (months      )
   Biowin4 (Primary Survey Model) :   3.3236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0348
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6465
 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):  9.92E-010 Pa (7.44E-012 mm Hg)
  Log Koa (Koawin est  ): 26.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+003 
       Octanol/air (Koa) model:  1.66E+014 
   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 =  61.5365 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.086 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    :  8081
      Log Koc:  3.907 

 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: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.362E+020  hours   (3.484E+019 days)
    Half-Life from Model Lake : 9.122E+021  hours   (3.801E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       1.41e-012       4.17         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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