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ChemSpider 2D Image | Fluenetil | C16H15FO2

Fluenetil

  • Molecular FormulaC16H15FO2
  • Average mass258.288 Da
  • Monoisotopic mass258.105621 Da
  • ChemSpider ID19113

More details:

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

[1,1'-Biphenyl]-4-acetic acid, 2-fluoroethyl ester [ACD/Index Name]
2-(4-Bifenilil)-aceto di 2-fluoroetile [Italian]
2-(4-Biphenylyl)acetate de 2-fluoroethyle [French]
2-Fluorethyl-4-biphenylylacetat [German] [ACD/IUPAC Name]
2-Fluorethylbiphenyl-4-ylacetat
2-Fluorethylester kyseliny xenyloctove [Czech]
2-Fluoroethyl [1,1'-biphenyl]-4-acetate
2-Fluoroethyl 4-biphenylylacetate [ACD/IUPAC Name]
2-Fluoroethyl biphenyl-4-ylacetate
2-Fluoroethyl-4-bifenylacetaat [Dutch]
More...

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

AI3-27477 [DBID]
BRN 2979711 [DBID]
Caswell No. 462A [DBID]
EPA Pesticide Chemical Code 462200 [DBID]
HSDB 6437 [DBID]
M 2060 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 373.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 173.6±20.0 °C
Index of Refraction: 1.536
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 949.76
ACD/KOC (pH 5.5): 4709.51
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 949.76
ACD/KOC (pH 7.4): 4709.51
Polar Surface Area: 26 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 229.5±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 8.31E-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):  4.736
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -3.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2974
 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):  0.0111 Pa (8.31E-005 mm Hg)
  Log Koa (Koawin est  ): 8.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  3.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00969 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.00318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1900 E-12 cm3/molecule-sec
      Half-Life =     1.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.8E+004
      Log Koc:  4.255 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.830E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.746  days   
  Kb Half-Life at pH 7:     117.458  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.593 (BCF = 391.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      329.5  hours   (13.73 days)
    Half-Life from Model Lake :       3729  hours   (155.4 days)

 Removal In Wastewater Treatment:
    Total removal:              44.25  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.73  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.856           31.3         1000       
   Water     15.8            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  7.14            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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