ChemSpider 2D Image | Neryl methyl ether | C11H20O

Neryl methyl ether

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID4940974

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1-Methoxy-3,7-dimethyl-2,6-octadien [German] [ACD/IUPAC Name]
(2Z)-1-Methoxy-3,7-dimethyl-2,6-octadiene [ACD/IUPAC Name]
(2Z)-1-Méthoxy-3,7-diméthyl-2,6-octadiène [French] [ACD/IUPAC Name]
(2Z)-1-Methoxy-3,7-dimethylocta-2,6-diene
(2Z)-3,7-Dimethylocta-2,6-dien-1-yl methyl ether
2,6-Octadiene, 1-methoxy-3,7-dimethyl-, (2Z)- [ACD/Index Name]
2,6-Octadiene, 1-methoxy-3,7-dimethyl-, (Z)-
219-897-7 [EINECS]
2565-83-5 [RN]
Neryl methyl ether
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 220.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 73.5±9.0 °C
Index of Refraction: 1.449
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 495.65
ACD/KOC (pH 5.5): 2956.73
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 495.65
ACD/KOC (pH 7.4): 2956.73
Polar Surface Area: 9 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 203.3±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.356  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.23
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.49 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 :   1.19E-002  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -0.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3201
   Biowin2 (Non-Linear Model)     :   0.0568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3752
   Biowin6 (MITI Non-Linear Model):   0.2657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1915
 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):  43.9 Pa (0.329 mm Hg)
  Log Koa (Koawin est  ): 4.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-008 
       Octanol/air (Koa) model:  7.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.47E-006 
       Mackay model           :  5.47E-006 
       Octanol/air (Koa) model:  5.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.0326 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 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): 3.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234.9
      Log Koc:  2.371 

 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 = 2.510 (BCF = 323.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.817  hours
    Half-Life from Model Lake :      128.6  hours   (5.358 days)

 Removal In Wastewater Treatment:
    Total removal:              58.17  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    32.83  percent
    Total to Air:               25.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0447          0.261        1000       
   Water     16              360          1000       
   Soil      81              720          1000       
   Sediment  2.96            3.24e+003    0          
     Persistence Time: 408 hr

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