ChemSpider 2D Image | (2Z)-4-Methyl-3-oxo-2-(2,3,4-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate | C23H22O7

(2Z)-4-Methyl-3-oxo-2-(2,3,4-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID6361065
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-4-Methyl-3-oxo-2-(2,3,4-trimethoxybenzyliden)-2,3-dihydro-1-benzofuran-6-yl-cyclopropancarboxylat [German] [ACD/IUPAC Name]
(2Z)-4-Methyl-3-oxo-2-(2,3,4-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate [ACD/IUPAC Name]
Cyclopropanecarboxylate de (2Z)-4-méthyl-3-oxo-2-(2,3,4-triméthoxybenzylidène)-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, (2Z)-2,3-dihydro-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylene]-6-benzofuranyl ester [ACD/Index Name]
(Z)-4-methyl-3-oxo-2-(2,3,4-trimethoxybenzylidene)-2,3-dihydrobenzofuran-6-yl cyclopropanecarboxylate
[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylene]benzo[3,4-b]furan-6-yl cyclopropanecarboxylate
903186-39-0 [RN]
AC1OY4SG
AKOS002290514
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06719913 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 259.1±30.2 °C
Index of Refraction: 1.626
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.24
ACD/KOC (pH 5.5): 1323.50
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.24
ACD/KOC (pH 7.4): 1323.50
Polar Surface Area: 80 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 309.1±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  0.9156
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.196E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2269  (months      )
   Biowin4 (Primary Survey Model) :   3.6840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6283
   Biowin6 (MITI Non-Linear Model):   0.1923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0375
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  16.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 441.6487 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.437 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.540000 E-17 cm3/molecule-sec
      Half-Life =     0.152 Days (at 7E11 mol/cm3)
      Half-Life =      3.648 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1066
      Log Koc:  3.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.557E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.410  years  
  Kb Half-Life at pH 7:      14.102  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.769 (BCF = 5.88)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+008  hours   (1.217E+007 days)
    Half-Life from Model Lake : 3.187E+009  hours   (1.328E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.00154         0.501        1000       
   Water     8.96            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.03            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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