ChemSpider 2D Image | 4-Hydroxy-2-Imino-4-Thiazoline-5-Acetic Acid | C5H6N2O3S

4-Hydroxy-2-Imino-4-Thiazoline-5-Acetic Acid

  • Molecular FormulaC5H6N2O3S
  • Average mass174.178 Da
  • Monoisotopic mass174.009918 Da
  • ChemSpider ID219812

More details:

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

(2-Amino-4-hydroxy-1,3-thiazol-5-yl)acetic acid [ACD/IUPAC Name]
(2-Amino-4-hydroxy-1,3-thiazol-5-yl)essigsäure [German] [ACD/IUPAC Name]
(4-hydroxy-2-imino-2,3-dihydro-1,3-thiazol-5-yl)acetic acid
4-Hydroxy-2-Imino-4-Thiazoline-5-Acetic Acid
5-thiazoleacetic acid, 2,3-dihydro-4-hydroxy-2-imino-
5-thiazoleacetic acid, 2-amino-4-hydroxy- [ACD/Index Name]
Acide (2-amino-4-hydroxy-1,3-thiazol-5-yl)acétique [French] [ACD/IUPAC Name]
(2-Amino-4-hydroxy-1,3-thiazol-5-yl)aceticacid
(2-Amino-4-hydroxy-thiazol-5-yl)-acetic acid
199991-61-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022416 [DBID]
ChemDiv2_001252 [DBID]
NCIOpen2_000448 [DBID]
NSC163336 [DBID]
NSC70980 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 481.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 244.8±24.6 °C
Index of Refraction: 1.728
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 108.7±3.0 dyne/cm
Molar Volume: 100.3±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  5.133e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.594E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -16.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6740
   Biowin2 (Non-Linear Model)     :   0.6807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0255  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8448  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2260
   Biowin6 (MITI Non-Linear Model):   0.0970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7040
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 16.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  1.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7605 E-12 cm3/molecule-sec
      Half-Life =     3.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.102 (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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.661E+014  hours   (2.776E+013 days)
    Half-Life from Model Lake : 7.267E+015  hours   (3.028E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.91e-011       93           1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

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