ChemSpider 2D Image | MFCD01631191 | C10H14N2O4S

MFCD01631191

  • Molecular FormulaC10H14N2O4S
  • Average mass258.294 Da
  • Monoisotopic mass258.067413 Da
  • ChemSpider ID2037530

More details:

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

2-((tert-butoxycarbonyl)amino)-4-methylthiazole-5-carboxylic acid
2-[(tert-Butoxycarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
302963-94-6 [RN]
4-Methyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1,3-thiazol-5-carbonsäure [German] [ACD/IUPAC Name]
4-Methyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1,3-thiazole-5-carboxylic acid [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl- [ACD/Index Name]
Acide 4-méthyl-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-1,3-thiazole-5-carboxylique [French] [ACD/IUPAC Name]
MFCD01631191
2-(tert-butoxycarbonylamino)-4-methylthiazole-5-carboxylic acid
2-{[(tert-butoxy)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.593
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 117 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 190.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-007  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  32.8
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  480.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.906E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -13.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.8357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3875
   Biowin6 (MITI Non-Linear Model):   0.2137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1569
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 16.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  1.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5578 E-12 cm3/molecule-sec
      Half-Life =     4.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.38
      Log Koc:  1.158 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+012  hours   (4.858E+010 days)
    Half-Life from Model Lake : 1.272E+013  hours   (5.3E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       6.39e-009       100          1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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