ChemSpider 2D Image | Farnesol | C15H26O

Farnesol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID3210

More details:






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

(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol [ACD/IUPAC Name]
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol [German] [ACD/IUPAC Name]
(2E,6E)-3,7,11-Triméthyl-2,6,10-dodécatrién-1-ol [French] [ACD/IUPAC Name]
2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (2E,6E)- [ACD/Index Name]
3,7,11-Triméthyl-2,6,10-dodécatrién-1-ol [French]
3,7,11-Trimethyldodeca-2,6,10-trien-1-ol
Farnesol [Wiki]
FCI 119a
106-28-5 [RN]
More...

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

C05796 [DBID]
DivK1c_006645 [DBID]
KBio1_001589 [DBID]
KBio2_001762 [DBID]
KBio2_004330 [DBID]
KBio2_006898 [DBID]
KBio3_001880 [DBID]
KBioGR_001682 [DBID]
KBioSS_001762 [DBID]
NCI60_004648 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 283.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.6±6.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2262.21
ACD/KOC (pH 5.5): 8765.38
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2262.21
ACD/KOC (pH 7.4): 8765.38
Polar Surface Area: 20 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 253.9±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  111 @ 0.35 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.287
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-004  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.957E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -1.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8004
   Biowin2 (Non-Linear Model)     :   0.7249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8677  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4790
   Biowin6 (MITI Non-Linear Model):   0.3591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5599
 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):  0.00525 Pa (3.94E-005 mm Hg)
  Log Koa (Koawin est  ): 7.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000571 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0202 
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.2483 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.602 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1327
      Log Koc:  3.123 

 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 = 3.740 (BCF = 5500)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000252 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.986  hours
    Half-Life from Model Lake :      179.4  hours   (7.476 days)

 Removal In Wastewater Treatment:
    Total removal:              90.96  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.80  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0131          0.174        1000       
   Water     8.8             360          1000       
   Soil      46              720          1000       
   Sediment  45.1            3.24e+003    0          
     Persistence Time: 752 hr




                    

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