ChemSpider 2D Image | 1-[(6S,7S)-6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl]-2-piperidinone | C14H18N2O5S

1-[(6S,7S)-6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl]-2-piperidinone

  • Molecular FormulaC14H18N2O5S
  • Average mass326.368 Da
  • Monoisotopic mass326.093628 Da
  • ChemSpider ID8124861
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-[(6S,7S)-6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl]-2-piperidinon [German] [ACD/IUPAC Name]
1-[(6S,7S)-6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl]-2-piperidinone [ACD/IUPAC Name]
1-[(6S,7S)-6-Hydroxy-5,5-diméthyl-2-nitro-6,7-dihydro-5H-thiéno[3,2-b]pyran-7-yl]-2-pipéridinone [French] [ACD/IUPAC Name]
1-[(6S,7S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl]piperidin-2-one
2-Piperidinone, 1-[(6S,7S)-6,7-dihydro-6-hydroxy-5,5-dimethyl-2-nitro-5H-thieno[3,2-b]pyran-7-yl]- [ACD/Index Name]
(-)enantiomer of Compound 321-(6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl)-piperidin-2-one
(+)enantiomer of Compound 321-(6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl)-piperidin-2-one
(Cis 6,7-isomer of Compound 32)1-(6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl)-piperidin-2-one
1-((6S,7S)-6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl)-piperidin-2-one
1-(6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl)-piperidin-2-one

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

RWJ-26629 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 502.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 257.6±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.32
ACD/KOC (pH 5.5): 268.00
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.32
ACD/KOC (pH 7.4): 268.00
Polar Surface Area: 124 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 231.7±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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-012  (Modified Grain method)
    Subcooled liquid VP: 5.46E-010 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):  426.2
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6112e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.771E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -15.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4298
   Biowin2 (Non-Linear Model)     :   0.0488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2089
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8243
 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):  7.28E-008 Pa (5.46E-010 mm Hg)
  Log Koa (Koawin est  ): 14.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.2 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7246 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.705000 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.821 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.89
      Log Koc:  1.413 

 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: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.67E+013  hours   (3.612E+012 days)
    Half-Life from Model Lake : 9.458E+014  hours   (3.941E+013 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       3.75e-007       0.995        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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