ChemSpider 2D Image | 9-Dodecyn-1-yl 3-fluorobenzoate | C19H25FO2

9-Dodecyn-1-yl 3-fluorobenzoate

  • Molecular FormulaC19H25FO2
  • Average mass304.399 Da
  • Monoisotopic mass304.183868 Da
  • ChemSpider ID503477

More details:






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

3-Fluorobenzoate de 9-dodécyn-1-yle [French] [ACD/IUPAC Name]
9-Dodecin-1-yl-3-fluorbenzoat [German] [ACD/IUPAC Name]
9-Dodecyn-1-yl 3-fluorobenzoate [ACD/IUPAC Name]
Benzoic acid, 3-fluoro-, 9-dodecyn-1-yl ester [ACD/Index Name]
3-Fluorobenzoic acid, dodec-9-ynyl ester
9-Dodecynyl 3-fluorobenzoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 190.3±19.4 °C
Index of Refraction: 1.499
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20757.65
ACD/KOC (pH 5.5): 42837.35
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20757.65
ACD/KOC (pH 7.4): 42837.35
Polar Surface Area: 26 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 296.4±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
    Subcooled liquid VP: 4.59E-005 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):  0.02131
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-005  atm-m3/mole
   Group Method:   2.50E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.462E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -2.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0332
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6457
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7806
 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):  0.00612 Pa (4.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00049 
       Octanol/air (Koa) model:  0.000552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.0423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1185 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.055E+005
      Log Koc:  5.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.388E-002  L/mol-sec
  Kb Half-Life at pH 8:     108.588  days   
  Kb Half-Life at pH 7:       2.973  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.971 (BCF = 934.9)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.64  hours   (1.777 days)
    Half-Life from Model Lake :      611.5  hours   (25.48 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0965          6.39         1000       
   Water     2.37            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 2.92e+003 hr




                    

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