ChemSpider 2D Image | (1S,3R,5R,8R)-8-[(2E)-2-Buten-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-3-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate | C23H29F3O4

(1S,3R,5R,8R)-8-[(2E)-2-Buten-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-3-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

  • Molecular FormulaC23H29F3O4
  • Average mass426.469 Da
  • Monoisotopic mass426.201782 Da
  • ChemSpider ID9721155

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3R,5R,8R)-8-[(2E)-2-Buten-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-3-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate [ACD/IUPAC Name]
(1S,3R,5R,8R)-8-[(2E)-2-Buten-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-3-yl-(2R)-3,3,3-trifluor-2-methoxyhydratropaat [German] [ACD/IUPAC Name]
(2R)-3,3,3-Trifluoro-2-méthoxy-2-phénylpropanoate de (1S,3R,5R,8R)-8-[(2E)-2-butén-1-yl]-1,5-diméthyl-6-oxabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methoxy-α-(trifluoromethyl)-, (1S,3R,5R,8R)-8-[(2E)-2-buten-1-yl]-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-3-yl 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: 471.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 230.4±23.6 °C
Index of Refraction: 1.512
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16008.51
ACD/KOC (pH 5.5): 35568.18
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16008.51
ACD/KOC (pH 7.4): 35568.18
Polar Surface Area: 45 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 356.6±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-007  (Modified Grain method)
    Subcooled liquid VP: 5.42E-006 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):  0.0569
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.712E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -5.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8117
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5506  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2336
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8064
 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):  0.000723 Pa (5.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  0.0193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9153 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.5153 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.403 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.744E+004
      Log Koc:  4.241 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.685E-005  L/mol-sec
  Kb Half-Life at pH 8:     328.543  years  
  Kb Half-Life at pH 7:    3285.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.417 (BCF = 2611)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+004  hours   (722.9 days)
    Half-Life from Model Lake : 1.894E+005  hours   (7893 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00816         1.25         1000       
   Water     3.19            4.32e+003    1000       
   Soil      64.1            8.64e+003    1000       
   Sediment  32.7            3.89e+004    0          
     Persistence Time: 6.81e+003 hr

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