ChemSpider 2D Image | Lyratol | C10H16O

Lyratol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID4575732

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2,5-Dimethyl-4-vinyl-2,5-hexadien-1-ol [ACD/IUPAC Name]
(2E)-2,5-Dimethyl-4-vinyl-2,5-hexadien-1-ol [German] [ACD/IUPAC Name]
(2E)-2,5-Diméthyl-4-vinyl-2,5-hexadién-1-ol [French] [ACD/IUPAC Name]
(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-ol
2,5-Hexadien-1-ol, 4-ethenyl-2,5-dimethyl-, (2E)- [ACD/Index Name]
Lyratol
19889-92-0 [RN]
acetic acid lyratyl ester

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1164 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 210 C; CAS no: 19889920; Active phase: HP-5; Data type: Normal alkane RI; Authors: Collin, G.J.; Deslauriers, H.; Pageau, N.; Gagnon, M., Essential oil of Tansy (Tanacetum vulgare L.) of Canadian origin, J. Essent. Oil Res., 5, 1993, 629-638.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 226.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.8±6.0 kJ/mol
Flash Point: 87.5±20.6 °C
Index of Refraction: 1.473
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.87
ACD/KOC (pH 5.5): 587.66
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.87
ACD/KOC (pH 7.4): 587.66
Polar Surface Area: 20 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 174.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0213  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  338
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  810.46 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 :   3.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -2.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4571
   Biowin6 (MITI Non-Linear Model):   0.4193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2287
 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):  2.61 Pa (0.0196 mm Hg)
  Log Koa (Koawin est  ): 6.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  3.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-005 
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  2.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.2210 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.400002 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.349 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.48
      Log Koc:  1.823 

 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 = 1.871 (BCF = 74.27)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.68  hours
    Half-Life from Model Lake :        329  hours   (13.71 days)

 Removal In Wastewater Treatment:
    Total removal:              11.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.62  percent
    Total to Air:                1.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0515          0.432        1000       
   Water     23.2            360          1000       
   Soil      76              720          1000       
   Sediment  0.746           3.24e+003    0          
     Persistence Time: 446 hr

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