ChemSpider 2D Image | (4R,5R)-4-Hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(2-oxo-2,5-dihydro-3-furanyl)-2,4,6,8-nonatetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one | C22H25NO7


  • Molecular FormulaC22H25NO7
  • Average mass415.436 Da
  • Monoisotopic mass415.163116 Da
  • ChemSpider ID4945121
  • 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

(4R,5R)-4-Hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(2-oxo-2,5-dihydro-3-furanyl)-2,4,6,8-nonatetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-on [German] [ACD/IUPAC Name]
(4R,5R)-4-Hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E)-2,6,8-trimethyl-9-(2-oxo-2,5-dihydro-3-furanyl)-2,4,6,8-nonatetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one [ACD/IUPAC Name]
(4R,5R)-4-Hydroxy-4-(2-hydroxyéthyl)-1-[(2E,4E,6E,8E)-2,6,8-triméthyl-9-(2-oxo-2,5-dihydro-3-furanyl)-2,4,6,8-nonatetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one [French] [ACD/IUPAC Name]
6-Oxa-3-azabicyclo[3.1.0]hexan-2-one, 1-[(2E,4E,6E,8E)-9-(2,5-dihydro-2-oxo-3-furanyl)-2,6,8-trimethyl-1-oxo-2,4,6,8-nonatetraen-1-yl]-4-hydroxy-4-(2-hydroxyethyl)-, (4R,5R)- [ACD/Index Name]
145763-35-5 [RN]
6-Oxa-3-azabicyclo(3.1.0)hexan-2-one, 1-(9-(2,5-dihydro-2-oxo-3-furanyl)-2,6,8-trimethyl-1-oxo-2,4,6,8-nonatetraenyl)-4-hydroxy-4-(2-hydroxyethyl)-, (1R-(1α(2E,4E,6E,8E),4α,5α))-
Fusarin Z

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


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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.1±6.0 kJ/mol
Flash Point: 428.2±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.28
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.27
Polar Surface Area: 125 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 298.2±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-018  (Modified Grain method)
    Subcooled liquid VP: 1.01E-015 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):  1.954
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -18.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3844
   Biowin2 (Non-Linear Model)     :   0.0886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0717  (months      )
   Biowin4 (Primary Survey Model) :   3.4733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5315
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4532
 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):  1.35E-013 Pa (1.01E-015 mm Hg)
  Log Koa (Koawin est  ): 21.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+007 
       Octanol/air (Koa) model:  1.61E+009 
   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 = 376.8284 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.437 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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.094 (BCF = 124.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.505E+016  hours   (3.127E+015 days)
    Half-Life from Model Lake : 8.188E+017  hours   (3.412E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000133        0.34         1000       
   Water     9.05            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.08            1.3e+004     0          
     Persistence Time: 2.83e+003 hr


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