ChemSpider 2D Image | 4-Methoxy-2-[(1E)-1-propen-1-yl]phenyl 2-methylbutanoate | C15H20O3

4-Methoxy-2-[(1E)-1-propen-1-yl]phenyl 2-methylbutanoate

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID10229612
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Méthylbutanoate de 4-méthoxy-2-[(1E)-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]
4-Methoxy-2-[(1E)-1-propen-1-yl]phenyl 2-methylbutanoate [ACD/IUPAC Name]
4-Methoxy-2-[(1E)-1-propen-1-yl]phenyl-2-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, 4-methoxy-2-[(1E)-1-propen-1-yl]phenyl ester [ACD/Index Name]
1-Propenyl-2-hydroxy-5-methoxybenzene-2-(2-methylbutyrate)
4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate
58989-20-1 [RN]
BUTANOIC ACID, 2-METHYL-, 4-METHOXY-2-(1E)-1-PROPENYLPHENYL ESTER
Pseudoisoeugenol 2-methylbutanoate

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

Density: 1.0±0.0 g/cm3
Boiling Point: 357.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 60.3±0.0 kJ/mol
Flash Point: 149.0±0.0 °C
Index of Refraction: 1.524
Molar Refractivity: 74.0±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 595.63
ACD/KOC (pH 5.5): 3372.34
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 595.63
ACD/KOC (pH 7.4): 3372.34
Polar Surface Area: 36 Å2
Polarizability: 29.3±0.0 10-24cm3
Surface Tension: 34.2±0.0 dyne/cm
Molar Volume: 241.9±0.0 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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    Subcooled liquid VP: 0.000528 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):  4.349
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -3.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9354
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5498
   Biowin6 (MITI Non-Linear Model):   0.4876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2945
 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):  0.0704 Pa (0.000528 mm Hg)
  Log Koa (Koawin est  ): 7.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-005 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4385 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  82.0385 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.565 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): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1792
      Log Koc:  3.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.616E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.646  days   
  Kb Half-Life at pH 7:       1.359  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.676 (BCF = 474.7)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.6  hours   (5.399 days)
    Half-Life from Model Lake :       1546  hours   (64.4 days)

 Removal In Wastewater Treatment:
    Total removal:              49.73  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.07  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.079           1.86         1000       
   Water     15.4            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  8.8             8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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