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ChemSpider 2D Image | (5S,8S,9R)-8-Benzoyl-2-{(2S,3R)-3-[(1Z)-1-buten-1-yl]-2-oxiranyl}-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione | C22H23NO7

(5S,8S,9R)-8-Benzoyl-2-{(2S,3R)-3-[(1Z)-1-buten-1-yl]-2-oxiranyl}-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID9340955
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(5S,8S,9R)-8-Benzoyl-2-{(2S,3R)-3-[(1Z)-1-buten-1-yl]-2-oxiranyl}-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-en-4,6-dion [German] [ACD/IUPAC Name]
(5S,8S,9R)-8-Benzoyl-2-{(2S,3R)-3-[(1Z)-1-buten-1-yl]-2-oxiranyl}-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione [ACD/IUPAC Name]
(5S,8S,9R)-8-Benzoyl-2-{(2S,3R)-3-[(1Z)-1-butén-1-yl]-2-oxiranyl}-9-hydroxy-8-méthoxy-3-méthyl-1-oxa-7-azaspiro[4.4]non-2-ène-4,6-dione [French] [ACD/IUPAC Name]
1-Oxa-7-azaspiro[4.4]non-2-ene-4,6-dione, 8-benzoyl-2-[(2S,3R)-3-[(1Z)-1-buten-1-yl]oxiranyl]-9-hydroxy-8-methoxy-3-methyl-, (5S,8S,9R)- [ACD/Index Name]
(5S,8S,9R)-8-benzoyl-2-{(2S,3R)-3-[(1Z)-but-1-en-1-yl]oxiran-2-yl}-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
synerazol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 367.9±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 114 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 298.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-016  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  1.451
       log Kow used: 3.80 (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:
       Epoxides
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.885E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -19.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2402
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2164  (months      )
   Biowin4 (Primary Survey Model) :   3.4796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2865
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6411
 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):  1.25E-011 Pa (9.35E-014 mm Hg)
  Log Koa (Koawin est  ): 22.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+005 
       Octanol/air (Koa) model:  1.89E+010 
   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 = 261.2632 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.8632 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.476 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.643 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.968746 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    56.968746 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    33.025 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    28.967 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.572E+006  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  3.685E+005  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       4.410  seconds  [cis-isomer]
  Ka Half-Life at pH 7:      18.810  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.382 (BCF = 24.11)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.074E+017  hours   (2.531E+016 days)
    Half-Life from Model Lake : 6.626E+018  hours   (2.761E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.59e-007       0.353        1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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