ChemSpider 2D Image | 6-[(tert-Butoxycarbonyl)amino]-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid | C13H20N2O5S

6-[(tert-Butoxycarbonyl)amino]-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

  • Molecular FormulaC13H20N2O5S
  • Average mass316.373 Da
  • Monoisotopic mass316.109283 Da
  • ChemSpider ID115235

More details:

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

5H-Thiazolo[3,2-a]pyridine-3-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]hexahydro-5-oxo- [ACD/Index Name]
6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridin-3-carbonsäure [German] [ACD/IUPAC Name]
6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid [ACD/IUPAC Name]
6-[(tert-Butoxycarbonyl)amino]-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
Acide 6-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylique [French] [ACD/IUPAC Name]
(3R-(3α,6α,8aα))-6-(((1,1-Dimethylethoxy)carbonyl)amino)hexahydro-5-oxo-5H-thiazolo(3,2a)pyridine-3-carboxylic acid
124602-20-6 [RN]
2-Oxo-3-boc-tabnca
2-oxo-3-tert-butyloxycarbonylamino-7-thia-1-azabicyclo(4.3.0)nonane-9-carboxylic acid
5H-Thiazolo(3,2a)pyridine-3-carboxylic acid, 6-(((1,1-dimethylethoxy)carbonyl)amino)hexahydro-5-oxo-, (3R-(3α,6α,8aα))-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.4±6.0 kJ/mol
Flash Point: 293.9±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 230.8±5.0 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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.79E-007 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):  592.8
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0777e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7754
   Biowin2 (Non-Linear Model)     :   0.7571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5516  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2006
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3597
 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):  2.39E-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 11.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0075 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.23
      Log Koc:  1.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.751E+008  hours   (3.646E+007 days)
    Half-Life from Model Lake : 9.547E+009  hours   (3.978E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000104        2.85         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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