ChemSpider 2D Image | (2-{[4-(Pentanoylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetic acid | C17H19N3O4S

(2-{[4-(Pentanoylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetic acid

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID17535632

More details:






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

(2-{[4-(Pentanoylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetic acid [ACD/IUPAC Name]
(2-{[4-(Pentanoylamino)benzoyl]amino}-1,3-thiazol-4-yl)essigsäure [German] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[4-[(1-oxopentyl)amino]benzoyl]amino]- [ACD/Index Name]
Acide (2-{[4-(pentanoylamino)benzoyl]amino}-1,3-thiazol-4-yl)acétique [French] [ACD/IUPAC Name]
[2-({[4-(pentanoylamino)phenyl]carbonyl}amino)-1,3-thiazol-4-yl]acetic acid
[2-(4-Pentanoylamino-benzoylamino)-thiazol-4-yl]-acetic acid
2-(2-(4-Pentanamidobenzamido)thiazol-4-yl)acetic acid
2-(2-{[4-(pentanoylamino)phenyl]carbonylamino}-1,3-thiazol-4-yl)acetic acid
2-[2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
4-thiazoleacetic acid, 2-[[4-[(1-oxopentyl)amino]benzoyl]amino]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 15.85
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 261.1±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-014  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  41.45
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.503 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 :   3.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -17.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2316
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8802  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3233  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0312
 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):  9.93E-010 Pa (7.45E-012 mm Hg)
  Log Koa (Koawin est  ): 20.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+003 
       Octanol/air (Koa) model:  5.85E+007 
   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 =  20.4122 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.288 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    :  282.2
      Log Koc:  2.451 

 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: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.673E+016  hours   (1.531E+015 days)
    Half-Life from Model Lake : 4.007E+017  hours   (1.67E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       1.3e-007        12.6         1000       
   Water     18.8            360          1000       
   Soil      81              720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 751 hr




                    

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