ChemSpider 2D Image | guaiacylglycerol beta-coniferyl ether | C20H24O7

guaiacylglycerol β-coniferyl ether

  • Molecular FormulaC20H24O7
  • Average mass376.400 Da
  • Monoisotopic mass376.152191 Da
  • ChemSpider ID4947720

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy}-1,3-propandiol [German] [ACD/IUPAC Name]
1-(4-Hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy}-1,3-propanediol [ACD/IUPAC Name]
1-(4-Hydroxy-3-méthoxyphényl)-2-{4-[(1E)-3-hydroxy-1-propén-1-yl]-2-méthoxyphénoxy}-1,3-propanediol [French] [ACD/IUPAC Name]
1,3-Propanediol, 1-(4-hydroxy-3-methoxyphenyl)-2-(4-(3-hydroxy-1-propenyl)-2-methoxyphenoxy)-
1,3-Propanediol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy]- [ACD/Index Name]
guaiacylglycerol β-coniferyl ether
1,3-Propanediol,1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxy-1-propen-1-yl)-2-methoxyphenoxy]-
1103-58-8 [RN]
869799-76-8 [RN]
890317-92-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 643.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 342.8±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 68.72
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 68.53
Polar Surface Area: 109 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 288.2±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-015  (Modified Grain method)
    Subcooled liquid VP: 4.02E-013 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):  801
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -16.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5561
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8266
   Biowin6 (MITI Non-Linear Model):   0.7244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8896
 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):  5.36E-011 Pa (4.02E-013 mm Hg)
  Log Koa (Koawin est  ): 17.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E+004 
       Octanol/air (Koa) model:  6.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7745 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 152.3745 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.842 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1690
      Log Koc:  3.228 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+015  hours   (7.293E+013 days)
    Half-Life from Model Lake : 1.909E+016  hours   (7.956E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.98e-005       1.23         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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