ChemSpider 2D Image | EUPARIN METHYL ETHER | C14H14O3

EUPARIN METHYL ETHER

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID158449

More details:

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

1-(2-Isopropenyl-6-methoxy-1-benzofuran-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(2-Isopropenyl-6-methoxy-1-benzofuran-5-yl)ethanone [ACD/IUPAC Name]
1-(2-Isopropényl-6-méthoxy-1-benzofuran-5-yl)éthanone [French] [ACD/IUPAC Name]
1-[6-Methoxy-2-(1-methylethenyl)-5-benzofuranyl]ethanone
34293-13-5 [RN]
Ethanone, 1-[6-methoxy-2-(1-methylethenyl)-5-benzofuranyl]- [ACD/Index Name]
EUPARIN METHYL ETHER
1-(2-isopropenyl-6-methoxy-5-benzofuranyl)ethanone
1-(2-isopropenyl-6-methoxy-benzofuran-5-yl)ethanone
1-(6-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone
More...

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

WS35Q488U0 [DBID]
C08762 [DBID]
UNII:WS35Q488U0 [DBID]
UNII-WS35Q488U0 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 348.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.4±26.5 °C
Index of Refraction: 1.561
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.72
ACD/KOC (pH 5.5): 1401.78
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.72
ACD/KOC (pH 7.4): 1401.78
Polar Surface Area: 39 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 207.7±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000264 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):  19.05
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.457E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -5.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.8226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3783
   Biowin6 (MITI Non-Linear Model):   0.1839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0498
 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):  0.0352 Pa (0.000264 mm Hg)
  Log Koa (Koawin est  ): 9.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-005 
       Octanol/air (Koa) model:  0.000743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00307 
       Mackay model           :  0.00677 
       Octanol/air (Koa) model:  0.0561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6072 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  998.2
      Log Koc:  2.999 

 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 = 1.347 (BCF = 22.24)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+004  hours   (815.5 days)
    Half-Life from Model Lake : 2.136E+005  hours   (8901 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0403          1.04         1000       
   Water     16.9            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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