ChemSpider 2D Image | (E)-ethyl linalool | C11H20O

(E)-ethyl linalool

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID4938682

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E)-3,7-Dimethyl-1,6-nonadien-3-ol [ACD/IUPAC Name]
(6E)-3,7-Dimethyl-1,6-nonadien-3-ol [German] [ACD/IUPAC Name]
(6E)-3,7-Diméthyl-1,6-nonadién-3-ol [French] [ACD/IUPAC Name]
(E)-ethyl linalool
1,6-Nonadien-3-ol, 3,7-dimethyl-, (6E)- [ACD/Index Name]
92590-71-1 [RN]
ETHYL LINALOOL, (E)-
(6E)-3,7-DIMETHYLNONA-1,6-DIEN-3-OL
1,6-Nonadien-3-ol, 3,7-dimethyl- [ACD/Index Name]
1,6-Nonadien-3-ol,3,7-dimethyl-
More...

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

5AR9L4D49U [DBID]
UNII:5AR9L4D49U [DBID]
AI3-35814 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 244.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.9±6.0 kJ/mol
Flash Point: 90.9±15.0 °C
Index of Refraction: 1.464
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 331.91
ACD/KOC (pH 5.5): 2218.97
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.91
ACD/KOC (pH 7.4): 2218.97
Polar Surface Area: 20 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 196.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0177  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  99.98
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.920E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -2.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4835
   Biowin2 (Non-Linear Model)     :   0.2490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.3840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0470
 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):  2.17 Pa (0.0163 mm Hg)
  Log Koa (Koawin est  ): 6.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  7.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  6.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6084 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 8.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.8
      Log Koc:  2.037 

 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 = 2.282 (BCF = 191.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.86  hours
    Half-Life from Model Lake :      270.9  hours   (11.29 days)

 Removal In Wastewater Treatment:
    Total removal:              26.40  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.94  percent
    Total to Air:                2.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0278          0.49         1000       
   Water     14.6            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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