ChemSpider 2D Image | Methyl (4Z)-1-isobutyl-2-methyl-5-oxo-4-(4-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethoxy}benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate | C25H32N2O6

Methyl (4Z)-1-isobutyl-2-methyl-5-oxo-4-(4-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethoxy}benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID4691589
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-1-Isobutyl-2-méthyl-5-oxo-4-(4-{2-oxo-2-[(tétrahydro-2-furanylméthyl)amino]éthoxy}benzylidène)-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 4,5-dihydro-2-methyl-1-(2-methylpropyl)-5-oxo-4-[[4-[2-oxo-2-[[(tetrahydro-2-furanyl)methyl]amino]ethoxy]phenyl]methylene]-, methyl ester, (4Z)- [ACD/Index Name]
Methyl (4Z)-1-isobutyl-2-methyl-5-oxo-4-(4-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethoxy}benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl (4Z)-1-isobutyl-2-methyl-5-oxo-4-(4-{2-oxo-2-[(tetrahydrofuran-2-ylmethyl)amino]ethoxy}benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate
Methyl-(4Z)-1-isobutyl-2-methyl-5-oxo-4-(4-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethoxy}benzyliden)-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-methyl 1-isobutyl-2-methyl-5-oxo-4-(4-(2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethoxy)benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate
1-Isobutyl-2-methyl-5-oxo-4-(4-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methoxy}-benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester
492452-13-8 [RN]
methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-(4-{2-oxo-2-[(tetrahydrofuran-2-ylmethyl)amino]ethoxy}benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate
METHYL (4Z)-2-METHYL-1-(2-METHYLPROPYL)-5-OXO-4-[(4-{[(OXOLAN-2-YLMETHYL)CARBAMOYL]METHOXY}PHENYL)METHYLIDENE]PYRROLE-3-CARBOXYLATE

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

BAS 02223247 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 703.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.0±3.0 kJ/mol
    Flash Point: 379.4±32.9 °C
    Index of Refraction: 1.566
    Molar Refractivity: 124.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.63
    ACD/KOC (pH 5.5): 475.89
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.63
    ACD/KOC (pH 7.4): 475.89
    Polar Surface Area: 94 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 380.6±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) =  2.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  633.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  274.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.73E-014  (Modified Grain method)
        Subcooled liquid VP: 9.84E-012 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):  5.248
           log Kow used: 2.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  555.06 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.06E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.980E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.82  (KowWin est)
      Log Kaw used:  -16.075  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.895
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9092
       Biowin2 (Non-Linear Model)     :   0.9919
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1553  (months      )
       Biowin4 (Primary Survey Model) :   3.8963  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3575
       Biowin6 (MITI Non-Linear Model):   0.0539
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3891
     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):  1.31E-009 Pa (9.84E-012 mm Hg)
      Log Koa (Koawin est  ): 18.895
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.29E+003 
           Octanol/air (Koa) model:  1.93E+006 
       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 =  97.8534 E-12 cm3/molecule-sec
          Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.312 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6463
          Log Koc:  3.810 
    
     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 = 1.475 (BCF = 29.83)
           log Kow used: 2.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.073E+014  hours   (2.53E+013 days)
        Half-Life from Model Lake : 6.625E+015  hours   (2.76E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.42  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.31  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       1.91e-006       0.373        1000       
       Water     11.7            1.44e+003    1000       
       Soil      88.1            2.88e+003    1000       
       Sediment  0.194           1.3e+004     0          
         Persistence Time: 2.59e+003 hr
    
    
    
    
                        

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