ChemSpider 2D Image | (5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one | C8H12N2O6S

(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one

  • Molecular FormulaC8H12N2O6S
  • Average mass264.256 Da
  • Monoisotopic mass264.041595 Da
  • ChemSpider ID3571852

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-on [German] [ACD/IUPAC Name]
(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one [ACD/IUPAC Name]
(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxyméthyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]décan-4-one [French] [ACD/IUPAC Name]
227458-60-8 [RN]
6-Oxa-1,3-diazaspiro[4.5]decan-4-one, 8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-, (5S,7R,8S,9S,10R)- [ACD/Index Name]
(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-2-hydroxymethyl-7,9-diaza-1-oxa-spiro[4,5]decane-10-one-8-thione
(5R,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one [ACD/IUPAC Name]
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
8,9,10-Trihydroxy-7-hydroxymethyl-2-thioxo-6-oxa-1,3-diaza-spiro[4.5]decan-4-one
GL4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DXA [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.750
Molar Refractivity: 57.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.69
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.90
Polar Surface Area: 163 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 131.2±5.0 dyne/cm
Molar Volume: 140.7±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-016  (Modified Grain method)
    Subcooled liquid VP: 7.6E-014 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):  2399
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.363E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -15.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1457
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2320  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9921
   Biowin6 (MITI Non-Linear Model):   0.7086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1763
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.01E-011 Pa (7.6E-014 mm Hg)
  Log Koa (Koawin est  ): 16.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+005 
       Octanol/air (Koa) model:  1.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1013 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  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 = 0.124 (BCF = 1.331)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+014  hours   (1.044E+013 days)
    Half-Life from Model Lake : 2.732E+015  hours   (1.138E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00162         1.78         1000       
   Water     34              360          1000       
   Soil      65.9            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

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