ChemSpider 2D Image | 1-Peroxyferolide | C17H22O7

1-Peroxyferolide

  • Molecular FormulaC17H22O7
  • Average mass338.352 Da
  • Monoisotopic mass338.136566 Da
  • ChemSpider ID390758

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aR,4R,7R,7aR,10aS,10bR)-4-Hydroperoxy-1a-methyl-5,8-bis(methylene)-9-oxododecahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl acetate [ACD/IUPAC Name]
(1aR,4R,7R,7aR,10aS,10bR)-4-Hydroperoxy-1a-methyl-5,8-dimethylen-9-oxododecahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl-acetat [German] [ACD/IUPAC Name]
1-Peroxyferolide
Acétate de (1aR,4R,7R,7aR,10aS,10bR)-4-hydroperoxy-1a-méthyl-5,8-diméthylène-9-oxododécahydrooxiréno[9,10]cyclodéca[1,2-b]furan-7-yle [French] [ACD/IUPAC Name]
Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 7-(acetyloxy)decahydro-4-hydroperoxy-1a-methyl-5,8-bis(methylene)-, (1aR,4R,7R,7aR,10aS,10bR)- [ACD/Index Name]
61228-73-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518136/
OXIRENO[9,10]CYCLODECA[1,2-B]FURAN-9(1AH)-ONE,7-(ACETYLOXY)DECAHYDRO-4-HYDROPEROXY-1AMETHYL- 5,8-BIS(METHYLENE)-,(1AR,4R,7R,7AR,- 10AS,10BR)-

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

C09526 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 188.1±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 82.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.69
ACD/KOC (pH 5.5): 202.22
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.68
ACD/KOC (pH 7.4): 202.21
Polar Surface Area: 95 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 261.9±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 5.92E-007 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):  1197
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.996 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Esters
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.393E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4035
   Biowin2 (Non-Linear Model)     :   0.7704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6091
   Biowin6 (MITI Non-Linear Model):   0.1367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0277
 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):  7.89E-005 Pa (5.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.038 
       Octanol/air (Koa) model:  0.439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4759 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  537.7
      Log Koc:  2.731 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.447E+009  hours   (3.936E+008 days)
    Half-Life from Model Lake : 1.031E+011  hours   (4.294E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.22e-006       2.23         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement