ChemSpider 2D Image | Eugenol benzoate | C17H16O3

Eugenol benzoate

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID56151

More details:






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

2-Methoxy-4-(2-propenyl)phenyl benzoate
2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate
4-Allyl-2-methoxyphenyl benzoate [ACD/IUPAC Name]
4-Allyl-2-methoxyphenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 4-allyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
Eugenol benzoate
Phenol, 2-methoxy-4- (2-propenyl)-, benzoate
Phenol, 2-methoxy-4-(2-propen-1-yl)-, benzoate [ACD/Index Name]
PHENOL, 2-METHOXY-4-(2-PROPENYL)-, BENZOATE
Phenol, 4-allyl-2-methoxy-, benzoate
More...

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

AI3-23236 [DBID]
DivK1c_006364 [DBID]
FEMA No. 2471 [DBID]
KBio1_001308 [DBID]
KBio2_001198 [DBID]
KBio2_003766 [DBID]
KBio2_006334 [DBID]
KBio3_002225 [DBID]
KBioGR_002009 [DBID]
KBioSS_001198 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 181.3±21.9 °C
Index of Refraction: 1.564
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 804.61
ACD/KOC (pH 5.5): 4182.34
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 804.61
ACD/KOC (pH 7.4): 4182.34
Polar Surface Area: 36 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 241.3±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-006  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  2.583
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0664 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.376E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -4.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1087
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4819
   Biowin6 (MITI Non-Linear Model):   0.3752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2188
 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):  0.00731 Pa (5.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.000181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0893 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.858 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): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7091
      Log Koc:  3.851 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.105E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.140  days   
  Kb Half-Life at pH 7:     131.396  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.780 (BCF = 601.9)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      873.5  hours   (36.4 days)
    Half-Life from Model Lake :       9667  hours   (402.8 days)

 Removal In Wastewater Treatment:
    Total removal:              57.09  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.54  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.122           3.2          1000       
   Water     15              900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form