ChemSpider 2D Image | Selina-4,11-dien-14-al | C15H22O

Selina-4,11-dien-14-al

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID4936635

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-Selina-4,11-dien-14-al
(4aR,7R)-7-Isopropényl-4a-méthyl-2,3,4,4a,5,6,7,8-octahydro-1-naphtalènecarbaldéhyde [French] [ACD/IUPAC Name]
(4aR,7R)-7-Isopropenyl-4a-methyl-2,3,4,4a,5,6,7,8-octahydro-1-naphthalenecarbaldehyde [ACD/IUPAC Name]
(4aR,7R)-7-Isopropenyl-4a-methyl-2,3,4,4a,5,6,7,8-octahydro-1-naphthalincarbaldehyd [German] [ACD/IUPAC Name]
1-Naphthalenecarboxaldehyde, 2,3,4,4a,5,6,7,8-octahydro-4a-methyl-7-(1-methylethenyl)-, (4aR,7R)- [ACD/Index Name]
Selina-4,11-dien-14-al

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

Density: 1.0±0.1 g/cm3
Boiling Point: 321.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 134.5±14.2 °C
Index of Refraction: 1.505
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1913.49
ACD/KOC (pH 5.5): 7775.50
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1913.49
ACD/KOC (pH 7.4): 7775.50
Polar Surface Area: 17 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 33.4±5.0 dyne/cm
Molar Volume: 224.9±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000805  (Modified Grain method)
    Subcooled liquid VP: 0.00222 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):  2.114
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -1.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7443
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6856
   Biowin6 (MITI Non-Linear Model):   0.6793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3624
 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):  0.296 Pa (0.00222 mm Hg)
  Log Koa (Koawin est  ): 6.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  1.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000366 
       Mackay model           :  0.00081 
       Octanol/air (Koa) model:  0.000139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8661 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.383000 E-17 cm3/molecule-sec
      Half-Life =     0.481 Days (at 7E11 mol/cm3)
      Half-Life =     11.542 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2794
      Log Koc:  3.446 

 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 = 3.105 (BCF = 1275)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000301 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.382  hours
    Half-Life from Model Lake :      171.7  hours   (7.154 days)

 Removal In Wastewater Treatment:
    Total removal:              76.86  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    73.62  percent
    Total to Air:                2.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           1.85         1000       
   Water     8.7             900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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