ChemSpider 2D Image | aframodial | C20H30O3

aframodial

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID10276692

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-2-{2-[(1R,2S,4aS,8aS)-5,5,8a-Trimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethyliden}succinaldehyd [German] [ACD/IUPAC Name]
(2E)-2-{2-[(1R,2S,4aS,8aS)-5,5,8a-Trimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}succinaldehyde [ACD/IUPAC Name]
(2E)-2-{2-[(1R,2S,4aS,8aS)-5,5,8a-Triméthyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]éthylidène}succinaldéhyde [French] [ACD/IUPAC Name]
71641-23-1 [RN]
aframodial
Butanedial, 2-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (2E)- [ACD/Index Name]
(2E)-2-{2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}butanedial
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463904/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 445.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 193.5±23.2 °C
Index of Refraction: 1.522
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.71
ACD/KOC (pH 5.5): 2241.89
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.71
ACD/KOC (pH 7.4): 2241.89
Polar Surface Area: 47 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 297.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  2.17
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2660
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8950  (months      )
   Biowin4 (Primary Survey Model) :   3.3115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0413
   Biowin6 (MITI Non-Linear Model):   0.8824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0802
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4897 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 =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  553.5
      Log Koc:  2.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.966E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.757  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.586 (BCF = 385.3)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+006  hours   (4.268E+004 days)
    Half-Life from Model Lake : 1.117E+007  hours   (4.656E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00463         2.46         1000       
   Water     8.43            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  4.85            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement