ChemSpider 2D Image | 5-[(3aR,4R,6aR)-3a-Hydroxy-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate | C10H15N2O4S

5-[(3aR,4R,6aR)-3a-Hydroxy-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

  • Molecular FormulaC10H15N2O4S
  • Average mass259.303 Da
  • Monoisotopic mass259.075806 Da
  • ChemSpider ID5441460

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-3a-hydroxy-2-oxo-, ion(1-), (3aR,4R,6aR)- [ACD/Index Name]
5-[(3aR,4R,6aR)-3a-Hydroxy-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoat [German] [ACD/IUPAC Name]
5-[(3aR,4R,6aR)-3a-Hydroxy-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate [ACD/IUPAC Name]
5-[(3aR,4R,6aR)-3a-Hydroxy-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoate [French] [ACD/IUPAC Name]

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

ZINC04073925 [DBID]

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

Density:
Boiling Point: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.48
ACD/LogD (pH 7.4): -2.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-011  (Modified Grain method)
    Subcooled liquid VP: 4.25E-009 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):  774
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6867e+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 :   8.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.354E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -17.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.1458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4288
   Biowin6 (MITI Non-Linear Model):   0.1468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7515
 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):  5.67E-007 Pa (4.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29 
       Octanol/air (Koa) model:  1.02E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6886 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+016  hours   (4.823E+014 days)
    Half-Life from Model Lake : 1.263E+017  hours   (5.262E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.11e-010       3.39         1000       
   Water     38.3            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

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