ChemSpider 2D Image | (3S,7R,7aR)-2,2-Dimethyl-5-oxohexahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid | C9H12N2O5S

(3S,7R,7aR)-2,2-Dimethyl-5-oxohexahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid

  • Molecular FormulaC9H12N2O5S
  • Average mass260.267 Da
  • Monoisotopic mass260.046692 Da
  • ChemSpider ID9185903

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,7R,7aR)-2,2-Dimethyl-5-oxohexahydroimidazo[5,1-b][1,3]thiazol-3,7-dicarbonsäure [German] [ACD/IUPAC Name]
(3S,7R,7aR)-2,2-Dimethyl-5-oxohexahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid [ACD/IUPAC Name]
Acide (3S,7R,7aR)-2,2-diméthyl-5-oxohexahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylique [French] [ACD/IUPAC Name]
Imidazo[5,1-b]thiazole-3,7-dicarboxylic acid, hexahydro-2,2-dimethyl-5-oxo-, (3S,7R,7aR)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 656.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 350.9±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 58.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -3.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 86.1±5.0 dyne/cm
Molar Volume: 156.9±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  439.2
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1509e+005 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 :   1.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -14.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5851
   Biowin2 (Non-Linear Model)     :   0.2453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1411  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4059
   Biowin6 (MITI Non-Linear Model):   0.0648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8346
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 16.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  3.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7235 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.15
      Log Koc:  1.700 

 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: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.514E+012  hours   (2.714E+011 days)
    Half-Life from Model Lake : 7.106E+013  hours   (2.961E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       3.22e-008       5.61         1000       
   Water     23.2            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.0786          3.24e+003    0          
     Persistence Time: 705 hr

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