ChemSpider 2D Image | Rose oxide racemic | C10H18O

Rose oxide racemic

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID25927

More details:

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

Rose oxide racemic
240-457-5 [EINECS]
2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
4-Methyl-2-(2-methyl-1-propen-1-yl)tetrahydro-2H-pyran [ACD/IUPAC Name]
4-Methyl-2-(2-methyl-1-propen-1-yl)tetrahydro-2H-pyran [German] [ACD/IUPAC Name]
4-Méthyl-2-(2-méthyl-1-propén-1-yl)tétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
Rose oxide [Wiki]
Tetrahydro-4-methyl-2(2'-methyl propen- 1' -yl) - Pyran

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

BRN 0111348 [DBID]
FEMA No. 3236 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 196.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 66.8±19.5 °C
Index of Refraction: 1.496
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.38
ACD/KOC (pH 5.5): 2075.79
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 302.38
ACD/KOC (pH 7.4): 2075.79
Polar Surface Area: 9 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 169.7±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.657  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  63.97
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  932.15 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 :   4.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -1.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3267
   Biowin2 (Non-Linear Model)     :   0.0684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8496  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3462
   Biowin6 (MITI Non-Linear Model):   0.1828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0145
 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):  80.3 Pa (0.602 mm Hg)
  Log Koa (Koawin est  ): 5.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-008 
       Octanol/air (Koa) model:  4.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-006 
       Mackay model           :  2.99E-006 
       Octanol/air (Koa) model:  3.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2719 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 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): 2.17E-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 = 2.055 (BCF = 113.4)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000479 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.785  hours
    Half-Life from Model Lake :      134.5  hours   (5.605 days)

 Removal In Wastewater Treatment:
    Total removal:              28.90  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    13.63  percent
    Total to Air:               15.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0829          0.495        1000       
   Water     18.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.948           3.24e+003    0          
     Persistence Time: 403 hr


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