ChemSpider 2D Image | Fusarin C | C23H29NO7

Fusarin C

  • Molecular FormulaC23H29NO7
  • Average mass431.479 Da
  • Monoisotopic mass431.194397 Da
  • ChemSpider ID4940580
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2E,3E,5E,7E,9E)-2-Éthylidène-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyéthyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hex-1-yl]-4,6,10-triméthyl-11-oxo-3,5,7,9-undécatétraénoate de méthyle [French] [ACD/IUPAC Name]
3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hex-1-yl]-4,6,10-trimethyl-11-oxo-, methyl ester, (2E,3E,5E,7E,9E)- [ACD/Index Name]
79748-81-5 [RN]
C3F3Z00LM3
Fusarin C
Methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hex-1-yl]-4,6,10-trimethyl-11-oxo-3,5,7,9-undecatetraenoate [ACD/IUPAC Name]
Methyl-(2E,3E,5E,7E,9E)-2-ethyliden-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hex-1-yl]-4,6,10-trimethyl-11-oxo-3,5,7,9-undecatetraenoat [German] [ACD/IUPAC Name]
3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-(4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo(3.1.0)hex-1-yl)-4,6,10-trimethyl-11-oxo-, methyl ester, (1R-(1-α(2E,3E,5E,7E,9E),4-α,5-α))-
METHYL (2E,3E,5E,7E,9E)-2-ETHYLIDENE-11-[(1R,4S,5R)-4-HYDROXY-4-(2-HYDROXYETHYL)-2-OXO-6-OXA-3-AZABICYCLO[3.1.0]HEXAN-1-YL]-4,6,10-TRIMETHYL-11-OXOUNDECA-3,5,7,9-TETRAENOATE
UNII:C3F3Z00LM3

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

CCRIS 4320 [DBID]
HSDB 7078 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 699.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 376.7±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 123.38
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 123.34
Polar Surface Area: 125 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 345.9±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-017  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.05914
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28610 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.522E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -17.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3768
   Biowin2 (Non-Linear Model)     :   0.0718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0362  (months      )
   Biowin4 (Primary Survey Model) :   3.4502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4649
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4923
 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):  2.55E-012 Pa (1.91E-014 mm Hg)
  Log Koa (Koawin est  ): 22.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+006 
       Octanol/air (Koa) model:  2.44E+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 = 376.2256 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.469 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.625000 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.621 Min
   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 Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

  Total Ka (acid-catalyzed) at 25 deg C :  9.216E-008  L/mol-sec
  Ka Half-Life at pH 7: 2.383E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.373 (BCF = 2363)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+016  hours   (1.058E+015 days)
    Half-Life from Model Lake :  2.77E+017  hours   (1.154E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       1.4e-005        0.34         1000       
   Water     4.95            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.91e+003 hr




                    

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