ChemSpider 2D Image | (1R,4S,5R)-4-Ethynyl-4-hydroxy-3,3,5-trimethylcyclohexyl (2R)-2-(2,4-dichlorophenoxy)propanoate | C20H24Cl2O4

(1R,4S,5R)-4-Ethynyl-4-hydroxy-3,3,5-trimethylcyclohexyl (2R)-2-(2,4-dichlorophenoxy)propanoate

  • Molecular FormulaC20H24Cl2O4
  • Average mass399.308 Da
  • Monoisotopic mass398.105164 Da
  • ChemSpider ID8376424
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,4S,5R)-4-Ethinyl-4-hydroxy-3,3,5-trimethylcyclohexyl-(2R)-2-(2,4-dichlorphenoxy)propanoat [German] [ACD/IUPAC Name]
(1R,4S,5R)-4-Ethynyl-4-hydroxy-3,3,5-trimethylcyclohexyl (2R)-2-(2,4-dichlorophenoxy)propanoate [ACD/IUPAC Name]
(2R)-2-(2,4-Dichlorophénoxy)propanoate de (1R,4S,5R)-4-éthynyl-4-hydroxy-3,3,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-(2,4-dichlorophenoxy)-, (1R,4S,5R)-4-ethynyl-4-hydroxy-3,3,5-trimethylcyclohexyl ester, (2R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 237.2±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7427.31
ACD/KOC (pH 5.5): 20527.31
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7427.29
ACD/KOC (pH 7.4): 20527.25
Polar Surface Area: 56 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 316.4±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.1955
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.767E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1308
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5614  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2186
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9005 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3397
      Log Koc:  3.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.546 (BCF = 3514)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.797E+006  hours   (3.665E+005 days)
    Half-Life from Model Lake : 9.596E+007  hours   (3.999E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00979         8.58         1000       
   Water     2.11            4.32e+003    1000       
   Soil      68.3            8.64e+003    1000       
   Sediment  29.6            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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