ChemSpider 2D Image | Benzyleugenol | C17H18O2

Benzyleugenol

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID84534

More details:






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

260-703-5 [EINECS]
4-Allyl-1-(benzyloxy)-2-methoxybenzene [ACD/IUPAC Name]
4-Allyl-1-(benzyloxy)-2-méthoxybenzène [French] [ACD/IUPAC Name]
4-Allyl-1-(benzyloxy)-2-methoxybenzol [German] [ACD/IUPAC Name]
57371-42-3 [RN]
Benzene, 2-methoxy-1- (phenylmethoxy)-4-(2-propenyl)-
Benzene, 2-methoxy-1-(phenylmethoxy)-4-(2-propen-1-yl)- [ACD/Index Name]
Benzyl eugenol
Benzyleugenol
MFCD00098119 [MDL number]
More...

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

AI3-05018 [DBID]
BRN 2534393 [DBID]
NSC46936 [DBID]
TimTec1_004098 [DBID]
ZINC00039368 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 365.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 138.2±24.6 °C
    Index of Refraction: 1.556
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 727.42
    ACD/KOC (pH 5.5): 3891.05
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 727.42
    ACD/KOC (pH 7.4): 3891.05
    Polar Surface Area: 18 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 242.6±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) =  4.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  351.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  110.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000119 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):  2.008
           log Kow used: 4.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.092266 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.21E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.883E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.74  (KowWin est)
      Log Kaw used:  -4.044  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.784
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0730
       Biowin2 (Non-Linear Model)     :   0.9981
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4681  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5714  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3193
       Biowin6 (MITI Non-Linear Model):   0.2052
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2176
     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):  0.0159 Pa (0.000119 mm Hg)
      Log Koa (Koawin est  ): 8.784
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000189 
           Octanol/air (Koa) model:  0.000149 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00678 
           Mackay model           :  0.0149 
           Octanol/air (Koa) model:  0.0118 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.8271 E-12 cm3/molecule-sec
          Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.513 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.987E+004
          Log Koc:  4.298 
    
     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 = 2.949 (BCF = 889.1)
           log Kow used: 4.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      424.1  hours   (17.67 days)
        Half-Life from Model Lake :       4760  hours   (198.4 days)
    
     Removal In Wastewater Treatment:
        Total removal:              67.81  percent
        Total biodegradation:        0.61  percent
        Total sludge adsorption:    67.17  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0981          2.67         1000       
       Water     13.7            900          1000       
       Soil      68.5            1.8e+003     1000       
       Sediment  17.7            8.1e+003     0          
         Persistence Time: 1.27e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement