ChemSpider 2D Image | (2Z)-2-(2-Furylmethylene)-7-methyl-6-(2-oxopropoxy)-1-benzofuran-3(2H)-one | C17H14O5

(2Z)-2-(2-Furylmethylene)-7-methyl-6-(2-oxopropoxy)-1-benzofuran-3(2H)-one

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID1495849
  • Double-bond stereo - Double-bond stereo


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

(2Z)-2-(2-Furylmethylen)-7-methyl-6-(2-oxopropoxy)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(2-Furylmethylene)-7-methyl-6-(2-oxopropoxy)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(2-Furylméthylène)-7-méthyl-6-(2-oxopropoxy)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 2-(2-furanylmethylene)-7-methyl-6-(2-oxopropoxy)-, (2Z)- [ACD/Index Name]
(2Z)-2-(furan-2-ylmethylidene)-7-methyl-6-(2-oxopropoxy)-1-benzofuran-3(2H)-one
(2Z)-2-(furan-2-ylmethylidene)-7-methyl-6-(2-oxopropoxy)-1-benzofuran-3-one
(Z)-2-(furan-2-ylmethylene)-7-methyl-6-(2-oxopropoxy)benzofuran-3(2H)-one
2-(2-furylmethylene)-7-methyl-6-(2-oxopropoxy)benzo[b]furan-3-one
2-Furan-2-ylmethylene-7-methyl-6-(2-oxo-propoxy)-benzofuran-3-one
899385-84-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05442863 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±28.7 °C
Index of Refraction: 1.616
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.07
ACD/KOC (pH 5.5): 564.79
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.07
ACD/KOC (pH 7.4): 564.79
Polar Surface Area: 66 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 227.1±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.58E-006 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):  38.87
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.478 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.048E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -8.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9377
   Biowin2 (Non-Linear Model)     :   0.9498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5892
   Biowin6 (MITI Non-Linear Model):   0.4041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5677
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  0.0659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.9261 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.7
      Log Koc:  2.456 

 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 = 0.723 (BCF = 5.28)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+007  hours   (5.313E+005 days)
    Half-Life from Model Lake : 1.391E+008  hours   (5.796E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.000839        0.771        1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.264           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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