ChemSpider 2D Image | (1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl (2R,3E)-2-hydroxy-2-phenyl-3-octenoate | C30H40O3

(1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl (2R,3E)-2-hydroxy-2-phenyl-3-octenoate

  • Molecular FormulaC30H40O3
  • Average mass448.637 Da
  • Monoisotopic mass448.297760 Da
  • ChemSpider ID9468815

  • 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,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl (2R,3E)-2-hydroxy-2-phenyl-3-octenoate [ACD/IUPAC Name]
(1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl-(2R,3E)-2-hydroxy-2-phenyl-3-octenoat [German] [ACD/IUPAC Name]
(2R,3E)-2-Hydroxy-2-phényl-3-octénoate de (1R,2S,5R)-5-méthyl-2-(2-phényl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(1E)-1-hexen-1-yl]-α-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methyl-1-phenylethyl)cyclohexyl ester, (αR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 211.3±21.5 °C
Index of Refraction: 1.561
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.23
ACD/LogD (pH 5.5): 8.31
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 787169.19
ACD/LogD (pH 7.4): 8.31
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 787093.13
Polar Surface Area: 47 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 420.4±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) =  8.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-013  (Modified Grain method)
    Subcooled liquid VP: 4.96E-011 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):  0.0001185
       log Kow used: 8.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00046004 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.92  (KowWin est)
  Log Kaw used:  -3.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7049
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1973
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1252
 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):  6.61E-009 Pa (4.96E-011 mm Hg)
  Log Koa (Koawin est  ): 12.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  454 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9916 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.5916 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.386 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.544E+006
      Log Koc:  6.189 

 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 = 2.179 (BCF = 151.1)
       log Kow used: 8.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      257.9  hours   (10.74 days)
    Half-Life from Model Lake :       2991  hours   (124.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0367          2.84         1000       
   Water     1.86            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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