ChemSpider 2D Image | (2E)-5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-2-pentenoic acid | C10H14N2O3S

(2E)-5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-2-pentenoic acid

  • Molecular FormulaC10H14N2O3S
  • Average mass242.295 Da
  • Monoisotopic mass242.072510 Da
  • ChemSpider ID4529745
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-2-pentenoic acid [ACD/IUPAC Name]
(2E)-5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-, (2E)- [ACD/Index Name]
Acide (2E)-5-(2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl)-2-penténoïque [French] [ACD/IUPAC Name]
2-Pentenoic acid, 5- (hexahydro-2-oxo-1H-thieno[3, 4-d]imidazol-4-yl)-, [3aS-(3aα,4β,6aα)]-
2-Pentenoic acid, 5-(2,3,3aα,4α,6,6aα-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-, (+)-
2-Pentenoic acid, 5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-, [3aS-(3aα,4β,6aα)]-
Biotin, α-dehydro-
DEHYDROBIOTIN, α
Dehydrobiotin, α-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS032092 [DBID]
AIDS-032092 [DBID]
NSC127473 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 593.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 312.4±25.9 °C
Index of Refraction: 1.568
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.78
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 186.3±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  913.8
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8884.6 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 :   5.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -14.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7049
   Biowin2 (Non-Linear Model)     :   0.5526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0283  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8837  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3407
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9261
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 14.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7664 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  59.4264 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.261 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.160 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.86
      Log Koc:  1.777 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+013  hours   (7.233E+011 days)
    Half-Life from Model Lake : 1.894E+014  hours   (7.89E+012 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       2.12e-009       4.13         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr




                    

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