ChemSpider 2D Image | Methyl (4Z)-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4-(3,4,5-trimethoxybenzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate | C22H27NO7

Methyl (4Z)-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4-(3,4,5-trimethoxybenzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC22H27NO7
  • Average mass417.452 Da
  • Monoisotopic mass417.178741 Da
  • ChemSpider ID4793962

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-Méthyl-5-oxo-1-(tétrahydro-2-furanylméthyl)-4-(3,4,5-triméthoxybenzylidène)-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 4,5-dihydro-2-methyl-5-oxo-1-[(tetrahydro-2-furanyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylene]-, methyl ester, (4Z)- [ACD/Index Name]
Methyl (4Z)-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4-(3,4,5-trimethoxybenzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl-(4Z)-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4-(3,4,5-trimethoxybenzyliden)-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-methyl 2-methyl-5-oxo-1-((tetrahydrofuran-2-yl)methyl)-4-(3,4,5-trimethoxybenzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate
2-Methyl-5-oxo-1-(tetrahydro-furan-2-ylmethyl)-4-(3,4,5-trimethoxy-benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester
592467-75-9 [RN]
methyl (4Z)-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
methyl (4Z)-2-methyl-5-oxo-1-(tetrahydrofuran-2-ylmethyl)-4-(3,4,5-trimethoxybenzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 599.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.3±30.1 °C
    Index of Refraction: 1.573
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.75
    ACD/KOC (pH 5.5): 190.50
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.75
    ACD/KOC (pH 7.4): 190.50
    Polar Surface Area: 84 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 336.3±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.88E-009 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):  57.34
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -16.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1796  (months      )
   Biowin4 (Primary Survey Model) :   3.9015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6734
   Biowin6 (MITI Non-Linear Model):   0.2774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2400
 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):  5.17E-007 Pa (3.88E-009 mm Hg)
  Log Koa (Koawin est  ): 18.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8 
       Octanol/air (Koa) model:  5.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.7891 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2420
      Log Koc:  3.384 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.760 (BCF = 5.751)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+015  hours   (6.042E+013 days)
    Half-Life from Model Lake : 1.582E+016  hours   (6.591E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       2.16e-009       0.304        1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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