ChemSpider 2D Image | Sinapyl alcohol | C11H14O4

Sinapyl alcohol

  • Molecular FormulaC11H14O4
  • Average mass210.227 Da
  • Monoisotopic mass210.089203 Da
  • ChemSpider ID4444145
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenol [ACD/IUPAC Name]
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
4-[(1E)-3-Hydroxy-1-propén-1-yl]-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
4-[(1E)-3-Hydroxy-1-propèn-1-yl]-2,6-diméthoxyphénol
4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
537-33-7 [RN]
8O6NO04SMV
Phenol, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy-
Phenol, 4-[(1E)-3-hydroxy-1-propen-1-yl]-2,6-dimethoxy- [ACD/Index Name]
Sinapyl alcohol [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

404586_ALDRICH [DBID]
bmse000612 [DBID]
C02325 [DBID]
  • Miscellaneous
    • Chemical Class:

      Sinapyl alcohol in which the configuration of the propenyl double bond is <stereo>E</stereo>. It is one of the main monolignols. ChEBI CHEBI:64557

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

Density: 1.2±0.1 g/cm3
Boiling Point: 384.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 186.4±26.5 °C
Index of Refraction: 1.591
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 64.28
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 64.15
Polar Surface Area: 59 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 174.3±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-007  (Modified Grain method)
    Subcooled liquid VP: 5.06E-006 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):  1.713e+004
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-014  atm-m3/mole
   Group Method:   7.05E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.511E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -11.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1858
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8347  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7816
   Biowin6 (MITI Non-Linear Model):   0.7958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9345
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000675 Pa (5.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00445 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.1052 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 222.7052 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.576 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): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.56
      Log Koc:  1.659 

 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 = -0.571 (BCF = 0.2688)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.204E+008  hours   (5.017E+006 days)
    Half-Life from Model Lake : 1.314E+009  hours   (5.473E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000186        0.921        1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr




                    

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