ChemSpider 2D Image | (1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl 2-fluoroacrylate | C19H25FO2

(1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl 2-fluoroacrylate

  • Molecular FormulaC19H25FO2
  • Average mass304.399 Da
  • Monoisotopic mass304.183868 Da
  • ChemSpider ID9316359
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl 2-fluoroacrylate [ACD/IUPAC Name]
(1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl-2-fluoracrylat [German] [ACD/IUPAC Name]
2-Fluoroacrylate de (1R,2S,5R)-5-méthyl-2-(2-phényl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-fluoro-, (1R,2S,5R)-5-methyl-2-(1-methyl-1-phenylethyl)cyclohexyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 173.3±15.8 °C
Index of Refraction: 1.508
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23490.26
ACD/KOC (pH 5.5): 46802.29
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23490.26
ACD/KOC (pH 7.4): 46802.29
Polar Surface Area: 26 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 289.9±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  0.03479
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.386E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -2.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.9449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3865
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2127
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 8.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0558 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.336 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.332E+004
      Log Koc:  4.802 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.015E-004  L/mol-sec
  Kb Half-Life at pH 8:      27.403  years  
  Kb Half-Life at pH 7:     274.026  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.279 (BCF = 1.9e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.44  hours
    Half-Life from Model Lake :      303.8  hours   (12.66 days)

 Removal In Wastewater Treatment:
    Total removal:              93.40  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.59  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.165           10.4         1000       
   Water     2.68            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  65.5            8.1e+003     0          
     Persistence Time: 2.74e+003 hr




                    

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