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ChemSpider 2D Image | O-geranylvanillin | C18H24O3

O-geranylvanillin

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID4948214
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3-methoxybenzaldehyd [German] [ACD/IUPAC Name]
4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-3-methoxybenzaldehyde [ACD/IUPAC Name]
4-{[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]oxy}-3-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-3-methoxy-, (E)-
Benzaldehyde, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-3-methoxy- [ACD/Index Name]
O-geranylvanillin
151455-08-2 [RN]
4-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-3-methoxybenzaldehyde
4-[(3,7-DIMETHYLOCTA-2,6-DIEN-1-YL)OXY]-3-METHOXYBENZALDEHYDE
4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3-methoxybenzaldehyde
More...

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 424.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 202.1±15.1 °C
Index of Refraction: 1.530
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1707.07
ACD/KOC (pH 5.5): 7165.46
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1707.07
ACD/KOC (pH 7.4): 7165.46
Polar Surface Area: 36 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 284.5±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3132
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-007  atm-m3/mole
   Group Method:   5.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -4.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1587
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8430
   Biowin6 (MITI Non-Linear Model):   0.7978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6410
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  0.00267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3456 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 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): 0.049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3072
      Log Koc:  3.487 

 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 = 3.502 (BCF = 3179)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.08  hours
    Half-Life from Model Lake :      350.6  hours   (14.61 days)

 Removal In Wastewater Treatment:
    Total removal:              87.81  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.86  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00821         0.254        1000       
   Water     7.06            900          1000       
   Soil      51.2            1.8e+003     1000       
   Sediment  41.8            8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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