ChemSpider 2D Image | [(1R,2R,5R)-2-(2-Hydroxy-2-propanyl)-6-methylenebicyclo[3.2.1]oct-1-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate | C23H29F3O4

[(1R,2R,5R)-2-(2-Hydroxy-2-propanyl)-6-methylenebicyclo[3.2.1]oct-1-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

  • Molecular FormulaC23H29F3O4
  • Average mass426.469 Da
  • Monoisotopic mass426.201782 Da
  • ChemSpider ID9559690

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-3,3,3-Trifluoro-2-méthoxy-2-phénylpropanoate de [(1R,2R,5R)-2-(2-hydroxy-2-propanyl)-6-méthylènebicyclo[3.2.1]oct-1-yl]méthyle [French] [ACD/IUPAC Name]
[(1R,2R,5R)-2-(2-Hydroxy-2-propanyl)-6-methylenbicyclo[3.2.1]oct-1-yl]methyl-(2R)-3,3,3-trifluor-2-methoxyhydratropaat [German] [ACD/IUPAC Name]
[(1R,2R,5R)-2-(2-Hydroxy-2-propanyl)-6-methylenebicyclo[3.2.1]oct-1-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate [ACD/IUPAC Name]
Benzeneacetic acid, α-methoxy-α-(trifluoromethyl)-, [(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-6-methylenebicyclo[3.2.1]oct-1-yl]methyl ester, (αR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 252.6±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18438.50
ACD/KOC (pH 5.5): 39354.38
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18438.50
ACD/KOC (pH 7.4): 39354.38
Polar Surface Area: 56 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 349.6±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 5.24E-008 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):  0.2127
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.092E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5728
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2609  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7218  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2515
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2719
 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):  6.99E-006 Pa (5.24E-008 mm Hg)
  Log Koa (Koawin est  ): 12.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  0.486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3067 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8067
      Log Koc:  3.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.865E-005  L/mol-sec
  Kb Half-Life at pH 8:     247.738  years  
  Kb Half-Life at pH 7:    2477.375  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.360 (BCF = 2293)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.257E+005  hours   (2.19E+004 days)
    Half-Life from Model Lake : 5.735E+006  hours   (2.39E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.014           2.93         1000       
   Water     3.16            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  27.4            3.89e+004    0          
     Persistence Time: 7.29e+003 hr

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