ChemSpider 2D Image | Apocarotenal | C30H40O


  • Molecular FormulaC30H40O
  • Average mass416.638 Da
  • Monoisotopic mass416.307922 Da
  • ChemSpider ID4585625
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-Tetramethyl-17-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16-heptadecaoctaenal [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-Tetramethyl-17-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16-heptadecaoctaenal [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-Tétraméthyl-17-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,4,6,8,10,12,14,16-heptadécaoctaénal [French] [ACD/IUPAC Name]
1107-26-2 [RN]
2,4,6,8,10,12,14,16-Heptadecaoctaenal, 2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E)- [ACD/Index Name]
Apocarotenal [Wiki]

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

10810_FLUKA [DBID]
10829_FLUKA [DBID]
BRN 2064131 [DBID]
C.I. 40820 [DBID]
CI 40820 [DBID]
NSC374897 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 575.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 273.8±13.8 °C
Index of Refraction: 1.553
Molar Refractivity: 140.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.82
ACD/LogD (pH 5.5): 8.62
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1164958.38
ACD/LogD (pH 7.4): 8.62
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1164958.38
Polar Surface Area: 17 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 439.0±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) =  11.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 3.81E-008 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):  2.17e-007
       log Kow used: 11.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.385E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.76  (KowWin est)
  Log Kaw used:  -0.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6499
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0879
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1749
 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):  5.08E-006 Pa (3.81E-008 mm Hg)
  Log Koa (Koawin est  ): 12.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.591 
       Octanol/air (Koa) model:  0.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 582.1025 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.230 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.287399 E-17 cm3/molecule-sec
      Half-Life =     0.038 Days (at 7E11 mol/cm3)
      Half-Life =     54.486 Min
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.073E+006
      Log Koc:  6.907 

 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: 11.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00735 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.246  hours
    Half-Life from Model Lake :      195.7  hours   (8.152 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00299         0.297        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr


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