ChemSpider 2D Image | Methylisoeugenol | C11H14O2

Methylisoeugenol

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID6861

More details:






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

1,2-Dimethoxy-4-(prop-1-en-1-yl)benzene
1,2-Dimethoxy-4-[(1E)-1-propen-1-yl]benzene [ACD/IUPAC Name]
1,2-Diméthoxy-4-[(1E)-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
1,2-Dimethoxy-4-[(1E)-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
202-224-6 [EINECS]
4-propenyl veratrole
93-16-3 [RN]
benzene, 1,2-dimethoxy-4-(1-propen-1-yl)-
Benzene, 1,2-dimethoxy-4-[(1E)-1-propen-1-yl]- [ACD/Index Name]
Methylisoeugenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 271.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 104.5±21.3 °C
Index of Refraction: 1.534
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.54
ACD/KOC (pH 5.5): 702.39
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.54
ACD/KOC (pH 7.4): 702.39
Polar Surface Area: 18 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 178.4±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00898  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18 deg C
    BP  (exp database):  270.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  169.1
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9265
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6106
   Biowin6 (MITI Non-Linear Model):   0.6228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5201
 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):  1.23 Pa (0.00921 mm Hg)
  Log Koa (Koawin est  ): 6.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-006 
       Octanol/air (Koa) model:  3.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.82E-005 
       Mackay model           :  0.000195 
       Octanol/air (Koa) model:  2.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6832 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.2832 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.541 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]
   Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494
      Log Koc:  2.694 

 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 = 1.573 (BCF = 37.45)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.794  hours
    Half-Life from Model Lake :      131.5  hours   (5.48 days)

 Removal In Wastewater Treatment:
    Total removal:              44.66  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     3.95  percent
    Total to Air:               40.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.534           1.84         1000       
   Water     23.8            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.485           8.1e+003     0          
     Persistence Time: 360 hr




                    

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