ChemSpider 2D Image | 2,6-Dimethyl-1-nonen-3-yn-5-yl 4-fluorobenzoate | C18H21FO2

2,6-Dimethyl-1-nonen-3-yn-5-yl 4-fluorobenzoate

  • Molecular FormulaC18H21FO2
  • Average mass288.357 Da
  • Monoisotopic mass288.152557 Da
  • ChemSpider ID462478

More details:

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

2,6-Dimethyl-1-nonen-3-in-5-yl-4-fluorbenzoat [German] [ACD/IUPAC Name]
2,6-Dimethyl-1-nonen-3-yn-5-yl 4-fluorobenzoate [ACD/IUPAC Name]
4-Fluorobenzoate de 2,6-diméthyl-1-nonén-3-yn-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, 4-methyl-1-(1-methylbutyl)-4-penten-2-yn-1-yl ester [ACD/Index Name]
4-Fluorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 182.1±17.2 °C
Index of Refraction: 1.506
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14728.92
ACD/KOC (pH 5.5): 33509.24
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14728.92
ACD/KOC (pH 7.4): 33509.24
Polar Surface Area: 26 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 275.6±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000234 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):  0.1084
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -2.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0255
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2593
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0393
 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):  0.0312 Pa (0.000234 mm Hg)
  Log Koa (Koawin est  ): 8.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  0.000131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00346 
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7819 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.954E+004
      Log Koc:  4.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.172E-003  L/mol-sec
  Kb Half-Life at pH 8:      18.745  years  
  Kb Half-Life at pH 7:     187.453  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.918 (BCF = 8274)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.39  hours
    Half-Life from Model Lake :      397.6  hours   (16.57 days)

 Removal In Wastewater Treatment:
    Total removal:              92.16  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.35  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0484          2.28         1000       
   Water     4.01            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  58.9            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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