ChemSpider 2D Image | Methyl (4Z)-4-{[1-(2,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate | C25H26Cl2N2O4

Methyl (4Z)-4-{[1-(2,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC25H26Cl2N2O4
  • Average mass489.391 Da
  • Monoisotopic mass488.126953 Da
  • ChemSpider ID4751142
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-{[1-(2,4-Dichlorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}-2-méthyl-5-oxo-1-(tétrahydro-2-furanylméthyl)-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 4-[[1-(2,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-4,5-dihydro-2-methyl-5-oxo-1-[(tetrahydro-2-furanyl)methyl]-, methyl ester, (4Z)- [ACD/Index Name]
Methyl (4Z)-4-{[1-(2,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl (4Z)-4-{[1-(2,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-1-(tetrahydrofuran-2-ylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
Methyl-(4Z)-4-{[1-(2,4-dichlorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-methyl 4-((1-(2,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-methyl-5-oxo-1-((tetrahydrofuran-2-yl)methyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
4-[1-(2,4-Dichloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-2-methyl-5-oxo-1-(tetrahydro-furan-2-ylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester
445428-34-2 [RN]
AC1NZ6Q4
AKOS005409779
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/40765979 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 653.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.0±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 128.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4019.59
ACD/KOC (pH 5.5): 13227.18
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4019.59
ACD/KOC (pH 7.4): 13227.18
Polar Surface Area: 61 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 364.9±7.0 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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-013  (Modified Grain method)
    Subcooled liquid VP: 5.49E-011 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):  0.01975
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.597E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -18.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2960
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0158
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2743
 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):  7.32E-009 Pa (5.49E-011 mm Hg)
  Log Koa (Koawin est  ): 23.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  410 
       Octanol/air (Koa) model:  9.68E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.7043 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.540 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.241E+005
      Log Koc:  5.350 

 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 = 3.472 (BCF = 2965)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.946E+016  hours   (3.311E+015 days)
    Half-Life from Model Lake : 8.669E+017  hours   (3.612E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       6e-010          0.302        1000       
   Water     2.12            4.32e+003    1000       
   Soil      72.9            8.64e+003    1000       
   Sediment  25              3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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