ChemSpider 2D Image | 3-(2-Amino-1,3-thiazol-4-yl)propanoic acid | C6H8N2O2S

3-(2-Amino-1,3-thiazol-4-yl)propanoic acid

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID197618

More details:






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

3-(2-Amino-1,3-thiazol-4-yl)propanoic acid [ACD/IUPAC Name]
3-(2-Amino-1,3-thiazol-4-yl)propansäure [German] [ACD/IUPAC Name]
4-Thiazolepropanoic acid, 2-amino- [ACD/Index Name]
Acide 3-(2-amino-1,3-thiazol-4-yl)propanoïque [French] [ACD/IUPAC Name]
[100114-41-8]
100114-41-8 [RN]
1087-32-7 [RN]
3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrobromide
3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrochloride
3-(2-aminothiazol-4-yl)propanoic acid
More...

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

BAS 10152495 [DBID]
MFCD07643246 [DBID]
NSC18510 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 395.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 193.2±20.9 °C
Index of Refraction: 1.641
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 75.2±3.0 dyne/cm
Molar Volume: 118.4±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  1.652e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0504e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5592
   Biowin2 (Non-Linear Model)     :   0.4692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2252
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5538
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 13.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  5.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2298 E-12 cm3/molecule-sec
      Half-Life =     1.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.191E+010  hours   (2.163E+009 days)
    Half-Life from Model Lake : 5.663E+011  hours   (2.36E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.29e-007       31.2         1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

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