ChemSpider 2D Image | Farnesal | C15H24O

Farnesal

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4444210

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trienal [ACD/IUPAC Name]
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal [German] [ACD/IUPAC Name]
(2E,6E)-3,7,11-Triméthyl-2,6,10-dodécatriénal [French] [ACD/IUPAC Name]
(2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trienal [ACD/IUPAC Name]
(2E,6E)-Farnesal
1723427 [Beilstein]
19317-11-4 [RN]
2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (2E,6E)- [ACD/Index Name]
Farnesal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46188_FLUKA [DBID]
AI3-32959 [DBID]
C03461 [DBID]
CHEBI:15894 [DBID]
CHEBI:24012 [DBID]
W401900_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 328.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 147.8±14.3 °C
Index of Refraction: 1.475
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2232.27
ACD/KOC (pH 5.5): 8682.19
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2232.27
ACD/KOC (pH 7.4): 8682.19
Polar Surface Area: 17 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 253.7±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00174  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4278
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-003  atm-m3/mole
   Group Method:   6.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -1.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9273
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6858
   Biowin6 (MITI Non-Linear Model):   0.6876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5238
 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):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 6.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  2.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.3633 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.182999 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.928 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2767
      Log Koc:  3.442 

 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 = 3.721 (BCF = 5264)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.41  hours
    Half-Life from Model Lake :      281.7  hours   (11.74 days)

 Removal In Wastewater Treatment:
    Total removal:              90.68  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.79  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00667         0.247        1000       
   Water     5.22            900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  51.4            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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