ChemSpider 2D Image | (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-Trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)-3-hexyn-1-yl]cyclopentyl}-2-propen-1-ylidene]-1,3-cyclohexanediol | C24H32F6O3

(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-Trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)-3-hexyn-1-yl]cyclopentyl}-2-propen-1-ylidene]-1,3-cyclohexanediol

  • Molecular FormulaC24H32F6O3
  • Average mass482.500 Da
  • Monoisotopic mass482.225555 Da
  • ChemSpider ID8633358
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-Trimethyl-3-[6,6,6-trifluor-5-hydroxy-5-(trifluormethyl)-3-hexin-1-yl]cyclopentyl}-2-propen-1-yliden]-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-Trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)-3-hexyn-1-yl]cyclopentyl}-2-propen-1-ylidene]-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-Triméthyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluorométhyl)-3-hexyn-1-yl]cyclopentyl}-2-propén-1-ylidène]-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
1,3-Cyclohexanediol, 5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)-3-hexyn-1-yl]cyclopentyl]-2-propen-1-ylidene]-, (1R,3R)- [ACD/Index Name]
(1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol
C5D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.3±6.0 kJ/mol
Flash Point: 273.0±30.1 °C
Index of Refraction: 1.538
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76294.97
ACD/KOC (pH 5.5): 108500.89
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 46056.55
ACD/KOC (pH 7.4): 65498.13
Polar Surface Area: 61 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 371.3±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 2.32E-010 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):  0.0007953
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044797 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7573
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7905  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4014  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1607
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7901
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 11.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  0.0556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.4267 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.002998 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.329E+005
      Log Koc:  5.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.668 (BCF = 4.66e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      947.9  hours   (39.5 days)
    Half-Life from Model Lake : 1.052E+004  hours   (438.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.000988        0.217        1000       
   Water     0.828           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.04e+004 hr




                    

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