ChemSpider 2D Image | 3-(2-Thiazolyl)propionic acid | C6H7NO2S

3-(2-Thiazolyl)propionic acid

  • Molecular FormulaC6H7NO2S
  • Average mass157.190 Da
  • Monoisotopic mass157.019745 Da
  • ChemSpider ID2041350

More details:

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

144163-65-5 [RN]
2-Thiazolepropanoic acid [ACD/Index Name]
3-(1,3-Thiazol-2-yl)propanoic acid [ACD/IUPAC Name]
3-(1,3-Thiazol-2-yl)propansäure [German] [ACD/IUPAC Name]
3-(2-Thiazolyl)propionic acid
Acide 3-(1,3-thiazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
[144163-65-5] [RN]
1-(3-Methylbenzyl)-piperazine
3-(2-thiazolyl)Propanoic acid
3-(2-THIAZOLYL)PROPIONICACID
More...

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

CCRIS 4693 [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: 310.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 141.3±23.2 °C
    Index of Refraction: 1.577
    Molar Refractivity: 38.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.91
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.99
    ACD/LogD (pH 7.4): -2.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 116.1±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000409  (Modified Grain method)
    Subcooled liquid VP: 0.00224 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):  1.397e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39165 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 :   4.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.055E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -8.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8001
   Biowin2 (Non-Linear Model)     :   0.8805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1416  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4358
   Biowin6 (MITI Non-Linear Model):   0.4177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7362
 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):  0.299 Pa (0.00224 mm Hg)
  Log Koa (Koawin est  ): 10.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  0.00281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000363 
       Mackay model           :  0.000803 
       Octanol/air (Koa) model:  0.183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0092 E-12 cm3/molecule-sec
      Half-Life =     1.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 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: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+007  hours   (7.335E+005 days)
    Half-Life from Model Lake :  1.92E+008  hours   (8.001E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000901        42.7         1000       
   Water     31.7            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 631 hr

    Click to predict properties on the Chemicalize site


    Advertisement