ChemSpider 2D Image | 2-(2-cyclopropaneamido-1,3-thiazol-4-yl)acetic acid | C9H10N2O3S

2-(2-cyclopropaneamido-1,3-thiazol-4-yl)acetic acid

  • Molecular FormulaC9H10N2O3S
  • Average mass226.252 Da
  • Monoisotopic mass226.041214 Da
  • ChemSpider ID11863105

More details:

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

{2-[(Cyclopropylcarbonyl)amino]-1,3-thiazol-4-yl}acetic acid [ACD/IUPAC Name]
{2-[(Cyclopropylcarbonyl)amino]-1,3-thiazol-4-yl}essigsäure [German] [ACD/IUPAC Name]
2-(2-cyclopropaneamido-1,3-thiazol-4-yl)acetic acid
4-Thiazoleacetic acid, 2-[(cyclopropylcarbonyl)amino]- [ACD/Index Name]
926246-95-9 [RN]
Acide {2-[(cyclopropylcarbonyl)amino]-1,3-thiazol-4-yl}acétique [French] [ACD/IUPAC Name]
(2-[(CYCLOPROPYLCARBONYL)AMINO]-1,3-THIAZOL-4-YL)ACETIC ACID
(2-cyclopropaneamido-1,3-thiazol-4-yl)acetic acid
2-(2-(Cyclopropanecarboxamido)thiazol-4-yl)acetic acid
2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-4-yl]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.705
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.54
    ACD/LogD (pH 7.4): -2.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 98.0±3.0 dyne/cm
    Molar Volume: 142.0±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  3802
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84349 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 :   2.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -14.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9773
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9347  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0438  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3513
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0372
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 16.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  2.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6585 E-12 cm3/molecule-sec
      Half-Life =     4.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.15
      Log Koc:  1.085 

 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: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.145E+013  hours   (1.311E+012 days)
    Half-Life from Model Lake : 3.431E+014  hours   (1.43E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.26e-009       96.6         1000       
   Water     33.9            360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 615 hr

    Click to predict properties on the Chemicalize site


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