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ChemSpider 2D Image | 3,3,5-Trimethylcyclohexyl (4-fluorophenoxy)acetate | C17H23FO3

3,3,5-Trimethylcyclohexyl (4-fluorophenoxy)acetate

  • Molecular FormulaC17H23FO3
  • Average mass294.361 Da
  • Monoisotopic mass294.163116 Da
  • ChemSpider ID38967

More details:






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

(4-Fluorophénoxy)acétate de 3,3,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexyl (4-fluorophenoxy)acetate [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexyl-(4-fluorphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-fluorophenoxy)-, 3,3,5-trimethylcyclohexyl ester [ACD/Index Name]
(4-Fluorophenoxy)acetic acid 3,3,5-trimethylcyclohexyl ester
58327-09-6 [RN]
Acetic acid, (4-fluorophenoxy)-, 3,3,5-trimethylcyclohexyl ester

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

BRN 2288349 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 169.0±15.8 °C
Index of Refraction: 1.505
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3867.59
ACD/KOC (pH 5.5): 12867.19
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3867.59
ACD/KOC (pH 7.4): 12867.19
Polar Surface Area: 36 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 267.3±5.0 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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  0.3413
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-005  atm-m3/mole
   Group Method:   3.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.097E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -2.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0804
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0117  (months      )
   Biowin4 (Primary Survey Model) :   3.5891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6279
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0239
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 8.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  5.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.0042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3966 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7990
      Log Koc:  3.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.049E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.649  days   
  Kb Half-Life at pH 7:      76.486  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.437 (BCF = 2738)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.37  hours   (1.641 days)
    Half-Life from Model Lake :      573.4  hours   (23.89 days)

 Removal In Wastewater Treatment:
    Total removal:              86.44  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.59  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           12           1000       
   Water     5.99            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  39.8            1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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