ChemSpider 2D Image | (2R,4R)-2-Isobutyl-4-methyltetrahydro-2H-pyran | C10H20O

(2R,4R)-2-Isobutyl-4-methyltetrahydro-2H-pyran

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID10526583

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4R)-2-Isobutyl-4-methyltetrahydro-2H-pyran [ACD/IUPAC Name]
(2R,4R)-2-Isobutyl-4-methyltetrahydro-2H-pyran [German] [ACD/IUPAC Name]
(2R,4R)-2-Isobutyl-4-méthyltétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropyl)-, (2R,4R)- [ACD/Index Name]
(2R,4R)-rel-Tetrahydro-4-methyl-2-(2-methylpropyl)-2H-pyran
16665-10-4 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 182.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 56.5±15.3 °C
Index of Refraction: 1.422
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.86
ACD/KOC (pH 5.5): 2558.09
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 404.86
ACD/KOC (pH 7.4): 2558.09
Polar Surface Area: 9 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 188.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  52.98
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  435.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-004  atm-m3/mole
   Group Method:   1.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.696E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -1.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3258
   Biowin2 (Non-Linear Model)     :   0.0666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8452  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3328
   Biowin6 (MITI Non-Linear Model):   0.2220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  147 Pa (1.1 mm Hg)
  Log Koa (Koawin est  ): 5.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  5.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-007 
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  4.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5815 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.1
      Log Koc:  2.114 

 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 = 2.120 (BCF = 132)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000462 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.86  hours
    Half-Life from Model Lake :        136  hours   (5.667 days)

 Removal In Wastewater Treatment:
    Total removal:              30.24  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    15.74  percent
    Total to Air:               14.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            6.83         1000       
   Water     17.8            360          1000       
   Soil      80              720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 412 hr

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