ChemSpider 2D Image | (2Z,6Z)-farnesyl acetate | C17H28O2

(2Z,6Z)-farnesyl acetate

  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID1267820

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,6Z)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl acetate [ACD/IUPAC Name]
(2Z,6Z)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl-acetat [German] [ACD/IUPAC Name]
(2Z,6Z)-farnesyl acetate
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, acetate, (2Z,6Z)- [ACD/Index Name]
24163-97-1 [RN]
Acétate de (2Z,6Z)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yle [French] [ACD/IUPAC Name]
Acetic acid, [(Z,Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl] ester
FARNESYL ACETATE, (2Z,6Z)-
(2Z,6Z)-3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate
(2Z,6Z)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN-1-YL ACETATE
More...

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

6KSQ7YD7EB [DBID]
UNII:6KSQ7YD7EB [DBID]
UNII-6KSQ7YD7EB [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: 347.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 103.4±20.4 °C
Index of Refraction: 1.474
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8901.52
ACD/KOC (pH 5.5): 23367.73
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8901.52
ACD/KOC (pH 7.4): 23367.73
Polar Surface Area: 26 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 292.9±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000489  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03236
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-002  atm-m3/mole
   Group Method:   5.60E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.257E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -0.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7958
   Biowin2 (Non-Linear Model)     :   0.9656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7551  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5370
   Biowin6 (MITI Non-Linear Model):   0.4179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5195
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0652 Pa (0.000489 mm Hg)
  Log Koa (Koawin est  ): 7.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-005 
       Octanol/air (Koa) model:  3.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.000272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.3759 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.803 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): 0.00266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+004
      Log Koc:  4.054 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.515 (BCF = 3.27e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.00056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.359  hours
    Half-Life from Model Lake :        173  hours   (7.208 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00786         0.174        1000       
   Water     4.46            360          1000       
   Soil      30.9            720          1000       
   Sediment  64.7            3.24e+003    0          
     Persistence Time: 1.12e+003 hr

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