ChemSpider 2D Image | Nerol oxide | C10H16O

Nerol oxide

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID9237729

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-4-Methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyran [ACD/IUPAC Name]
(2S)-4-Methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyran [German] [ACD/IUPAC Name]
(2S)-4-Méthyl-2-(2-méthyl-1-propén-1-yl)-3,6-dihydro-2H-pyrane [French] [ACD/IUPAC Name]
2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propen-1-yl)-, (2S)- [ACD/Index Name]
Nerol oxide
(2S)-4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran
(2S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran
1786-08-9 [RN]
217-241-4 [EINECS]
3,6-Dihydro-4-methyl-2-(2-methylpropen-1-yl)-2H-pyran
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 202.8±39.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 70.8±25.1 °C
Index of Refraction: 1.523
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.04
ACD/KOC (pH 5.5): 1593.80
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.04
ACD/KOC (pH 7.4): 1593.80
Polar Surface Area: 9 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 161.0±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.478  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  77.23
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1241.4 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 :   3.95E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -0.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3277
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.1798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0075
 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):  58.7 Pa (0.44 mm Hg)
  Log Koa (Koawin est  ): 4.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-008 
       Octanol/air (Koa) model:  4.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  3.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.6100 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.97E-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 = 1.989 (BCF = 97.51)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00395 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.442  hours
    Half-Life from Model Lake :      119.2  hours   (4.966 days)

 Removal In Wastewater Treatment:
    Total removal:              64.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     9.13  percent
    Total to Air:               54.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0766          0.257        1000       
   Water     21.9            360          1000       
   Soil      77              720          1000       
   Sediment  0.954           3.24e+003    0          
     Persistence Time: 289 hr

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