ChemSpider 2D Image | (2S)-2-{[(1S)-2-(2-Methylpropylidene)cyclohexyl]oxy}tetrahydro-2H-pyran | C15H26O2

(2S)-2-{[(1S)-2-(2-Methylpropylidene)cyclohexyl]oxy}tetrahydro-2H-pyran

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID5663780

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-{[(1S)-2-(2-Methylpropyliden)cyclohexyl]oxy}tetrahydro-2H-pyran [German] [ACD/IUPAC Name]
(2S)-2-{[(1S)-2-(2-Methylpropylidene)cyclohexyl]oxy}tetrahydro-2H-pyran [ACD/IUPAC Name]
(2S)-2-{[(1S)-2-(2-Méthylpropylidène)cyclohexyl]oxy}tétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2H-Pyran, tetrahydro-2-[[(1S)-2-(2-methylpropylidene)cyclohexyl]oxy]-, (2S)- [ACD/Index Name]

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

ZINC02267658 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 330.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 118.0±27.4 °C
Index of Refraction: 1.485
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 837.95
ACD/KOC (pH 5.5): 4305.66
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 837.95
ACD/KOC (pH 7.4): 4305.66
Polar Surface Area: 18 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 33.2±5.0 dyne/cm
Molar Volume: 245.9±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00162  (Modified Grain method)
    Subcooled liquid VP: 0.00301 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):  1.223
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.004 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.155E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -2.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0607
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1450
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9581
 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):  0.401 Pa (0.00301 mm Hg)
  Log Koa (Koawin est  ): 7.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E-006 
       Octanol/air (Koa) model:  1.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00027 
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  0.00153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7066 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304.6
      Log Koc:  2.484 

 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 = 3.223 (BCF = 1669)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.05  hours   (1.044 days)
    Half-Life from Model Lake :      402.8  hours   (16.78 days)

 Removal In Wastewater Treatment:
    Total removal:              80.48  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.48  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          0.482        1000       
   Water     10.1            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  27.9            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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