ChemSpider 2D Image | (5S,6S,10E)-4,6-Dihydroxy-2-methoxy-3-methylene-10-propylidene-2-azaspiro[4.5]dec-8-ene-1,7-dione | C14H17NO5

(5S,6S,10E)-4,6-Dihydroxy-2-methoxy-3-methylene-10-propylidene-2-azaspiro[4.5]dec-8-ene-1,7-dione

  • Molecular FormulaC14H17NO5
  • Average mass279.289 Da
  • Monoisotopic mass279.110687 Da
  • ChemSpider ID4976534

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5S,6S,10E)-4,6-Dihydroxy-2-methoxy-3-methylen-10-propyliden-2-azaspiro[4.5]dec-8-en-1,7-dion [German] [ACD/IUPAC Name]
(5S,6S,10E)-4,6-Dihydroxy-2-methoxy-3-methylene-10-propylidene-2-azaspiro[4.5]dec-8-ene-1,7-dione [ACD/IUPAC Name]
(5S,6S,10E)-4,6-Dihydroxy-2-méthoxy-3-méthylène-10-propylidène-2-azaspiro[4.5]déc-8-ène-1,7-dione [French] [ACD/IUPAC Name]
2-Azaspiro[4.5]dec-8-ene-1,7-dione, 4,6-dihydroxy-2-methoxy-3-methylene-10-propylidene-, (5S,6S,10E)- [ACD/Index Name]
Spirostaphylotrichin A

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

AIDS044112 [DBID]
AIDS-044112 [DBID]
NSC631126 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.3±6.0 kJ/mol
Flash Point: 255.3±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.12
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.11
Polar Surface Area: 87 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 207.0±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  8003
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.863E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -11.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7549
   Biowin2 (Non-Linear Model)     :   0.2895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4949
   Biowin6 (MITI Non-Linear Model):   0.1252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0464
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 11.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  0.196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.0544 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+010  hours   (5.824E+008 days)
    Half-Life from Model Lake : 1.525E+011  hours   (6.354E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000949        0.815        1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 984 hr

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