ChemSpider 2D Image | 2-Methoxy-4-(1-propen-1-yl)phenyl phenylacetate | C18H18O3

2-Methoxy-4-(1-propen-1-yl)phenyl phenylacetate

  • Molecular FormulaC18H18O3
  • Average mass282.334 Da
  • Monoisotopic mass282.125580 Da
  • ChemSpider ID55006

More details:






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

204-381-6 [EINECS]
2-Methoxy-4-(1-propen-1-yl)phenyl phenylacetate [ACD/IUPAC Name]
2-Methoxy-4-(1-propen-1-yl)phenyl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 2-methoxy-4-(1-propen-1-yl)phenyl ester [ACD/Index Name]
Phénylacétate de 2-méthoxy-4-(1-propén-1-yl)phényle [French] [ACD/IUPAC Name]
2-methoxy-4-prop-1-enylphenyl phenylacetate
2-Methoxy-4-propenylphenyl phenylacetate
4-Propenylguaiacyl phenylacetate
BENZENEACETIC ACID, 2-METHOXY-4-(1-PROPENYL)PHENYL ESTER

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 175.4±20.0 °C
Index of Refraction: 1.585
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 549.89
ACD/KOC (pH 5.5): 3184.88
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 549.89
ACD/KOC (pH 7.4): 3184.88
Polar Surface Area: 36 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 252.7±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  1.526
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.502E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -4.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1020
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4344
   Biowin6 (MITI Non-Linear Model):   0.2842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2127
 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):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.0863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7391 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.3391 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.540 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): 0.0542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.281E+004
      Log Koc:  4.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.319E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.459  days   
  Kb Half-Life at pH 7:      34.593  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.914 (BCF = 819.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3953  hours   (164.7 days)
    Half-Life from Model Lake : 4.326E+004  hours   (1803 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.92  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       0.0661          1.84         1000       
   Water     14              900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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