ChemSpider 2D Image | Methyl (4Z)-4-{[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1-isopropyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate | C23H25BrN2O3

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

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID853634
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-{[1-(4-Bromophényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}-1-isopropyl-2-méthyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 4-[[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-4,5-dihydro-2-methyl-1-(1-methylethyl)-5-oxo-, methyl ester, (4Z)- [ACD/Index Name]
Methyl (4Z)-4-{[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1-isopropyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl-(4Z)-4-{[1-(4-bromphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}-1-isopropyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-methyl 4-((1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-1-isopropyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
356087-15-5 [RN]
4-[1-(4-Bromo-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-1-isopropyl-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester
AC1LK4V0
AKOS003250277
JTCZUCKCFUGTGY-NDENLUEZSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/15045729 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.3±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 118.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2725.51
ACD/KOC (pH 5.5): 10015.88
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2725.51
ACD/KOC (pH 7.4): 10015.88
Polar Surface Area: 52 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 347.1±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.03235
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -15.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9131
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9887  (months      )
   Biowin4 (Primary Survey Model) :   3.3317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0698
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3383
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 20.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  1.13E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.8617 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.325E+005
      Log Koc:  5.522 

 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 = 3.463 (BCF = 2901)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.14E+013  hours   (3.808E+012 days)
    Half-Life from Model Lake :  9.97E+014  hours   (4.154E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       4.12e-008       0.308        1000       
   Water     4.43            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  31.8            1.3e+004     0          
     Persistence Time: 4.13e+003 hr




                    

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