ChemSpider 2D Image | (-)-Callicarpenal | C16H26O

(-)-Callicarpenal

  • Molecular FormulaC16H26O
  • Average mass234.377 Da
  • Monoisotopic mass234.198364 Da
  • ChemSpider ID9282422
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



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

(-)-Callicarpenal
[(1S,2R,4aR,8aR)-1,2,4a,5-Tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]acétaldéhyde [French] [ACD/IUPAC Name]
[(1S,2R,4aR,8aR)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]acetaldehyde [ACD/IUPAC Name]
[(1S,2R,4aR,8aR)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]acetaldehyd [German] [ACD/IUPAC Name]
1-Naphthaleneacetaldehyde, 1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-, (1S,2R,4aR,8aR)- [ACD/Index Name]
callicarpenal

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

Density: 0.9±0.1 g/cm3
Boiling Point: 306.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 144.5±8.4 °C
Index of Refraction: 1.470
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5691.90
ACD/KOC (pH 5.5): 16967.01
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5691.90
ACD/KOC (pH 7.4): 16967.01
Polar Surface Area: 17 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 257.8±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000519  (Modified Grain method)
    Subcooled liquid VP: 0.00172 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):  0.9055
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -1.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5527
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7225
   Biowin6 (MITI Non-Linear Model):   0.6280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4768
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 6.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0925 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4464
      Log Koc:  3.650 

 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 = 3.360 (BCF = 2290)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000723 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.802  hours
    Half-Life from Model Lake :      158.9  hours   (6.623 days)

 Removal In Wastewater Treatment:
    Total removal:              85.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    81.95  percent
    Total to Air:                2.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0704          1.35         1000       
   Water     6.65            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  26.9            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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