ChemSpider 2D Image | Methyl (4R)-4-[(2S)-2-hydroxy-6-methyl-5-hepten-2-yl]-1-cyclohexene-1-carboxylate | C16H26O3

Methyl (4R)-4-[(2S)-2-hydroxy-6-methyl-5-hepten-2-yl]-1-cyclohexene-1-carboxylate

  • Molecular FormulaC16H26O3
  • Average mass266.376 Da
  • Monoisotopic mass266.188202 Da
  • ChemSpider ID169736

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-4-[(2S)-2-Hydroxy-6-méthyl-5-heptén-2-yl]-1-cyclohexène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 4-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-, methyl ester, (4R)- [ACD/Index Name]
Methyl (4R)-4-[(2S)-2-hydroxy-6-methyl-5-hepten-2-yl]-1-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Methyl-(4R)-4-[(2S)-2-hydroxy-6-methyl-5-hepten-2-yl]-1-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
135970-39-7 [RN]
Bisaborosaol A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 366.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 142.7±17.3 °C
Index of Refraction: 1.503
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 588.40
ACD/KOC (pH 5.5): 3342.99
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 588.40
ACD/KOC (pH 7.4): 3342.99
Polar Surface Area: 47 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 258.5±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  6.269
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-008  atm-m3/mole
   Group Method:   5.11E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.728E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -5.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6110
   Biowin2 (Non-Linear Model)     :   0.8295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.3218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0602
 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):  0.00111 Pa (8.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.00445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0889 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8395 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.5
      Log Koc:  2.509 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.902 (BCF = 798.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.87E+005  hours   (7792 days)
    Half-Life from Model Lake :  2.04E+006  hours   (8.501E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0113          0.421        1000       
   Water     12.8            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  14.4            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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