ChemSpider 2D Image | 12'-Apocapsorbinal | C25H34O3

12'-Apocapsorbinal

  • Molecular FormulaC25H34O3
  • Average mass382.536 Da
  • Monoisotopic mass382.250793 Da
  • ChemSpider ID8391395

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-Hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxo-2,4,6,8,10,12-tetradecahexaenal [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-Hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxo-2,4,6,8,10,12-tetradecahexaenal [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-Hydroxy-1,2,2-triméthylcyclopentyl]-2,7,11-triméthyl-14-oxo-2,4,6,8,10,12-tétradécahexaénal [French] [ACD/IUPAC Name]
12'-Apocapsorbinal
2,4,6,8,10,12-Tetradecahexaenal, 14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxo-, (2E,4E,6E,8E,10E,12E)- [ACD/Index Name]
(2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenal
336105-82-9 [RN]
Apo-12'-capsorubinal

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

Density: 1.0±0.1 g/cm3
Boiling Point: 559.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 306.1±22.4 °C
Index of Refraction: 1.530
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 652.09
ACD/KOC (pH 5.5): 3598.19
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 652.09
ACD/KOC (pH 7.4): 3598.19
Polar Surface Area: 54 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 379.8±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 6.93E-010 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):  0.04574
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -9.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6478
   Biowin2 (Non-Linear Model)     :   0.8782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0894  (months      )
   Biowin4 (Primary Survey Model) :   3.2928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5096
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3087
 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):  9.24E-008 Pa (6.93E-010 mm Hg)
  Log Koa (Koawin est  ): 15.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.5 
       Octanol/air (Koa) model:  643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.1722 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.031 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.372399 E-17 cm3/molecule-sec
      Half-Life =     0.101 Days (at 7E11 mol/cm3)
      Half-Life =      2.418 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3768
      Log Koc:  3.576 

 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 = 4.208 (BCF = 1.614e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.229E+007  hours   (2.179E+006 days)
    Half-Life from Model Lake : 5.704E+008  hours   (2.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.00559         0.544        1000       
   Water     2.11            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement