ChemSpider 2D Image | Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate | C22H21NO3

Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC22H21NO3
  • Average mass347.407 Da
  • Monoisotopic mass347.152130 Da
  • ChemSpider ID3305

More details:






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

120934-96-5 [RN]
1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-4-[2-(phenylmethyl)benzoyl]-, methyl ester [ACD/Index Name]
2,5-Dimethyl-4-[2-(phenylmethyl)benzoyl]-1H-pyrrole-3-carboxlic acid methyl ester
4-(2-Benzylbenzoyl)-2,5-diméthyl-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl-4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00274043 [MDL number]
[120934-96-5]
1224-05-1 [RN]
1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FPL 64176 [DBID]
FPL-64176 [DBID]
UU89L306PO [DBID]
5445217 [DBID]
BSPBio_001345 [DBID]
C13759 [DBID]
EU-0100548 [DBID]
F131_SIGMA [DBID]
FPL 64176|FPL-64176 [DBID]
FPL64176 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      1<element>H</element>-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. ChEBI CHEBI:249982
      1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:249982
    • Bio Activity:

      Calcium Channels Tocris Bioscience 1403
      Ion Channels Tocris Bioscience 1403
      Potent activator of Ca2+ channels (L-type) Tocris Bioscience 1403
      Potent activator of L-type Ca2+ channels (EC50 = 16 nM). 40-fold more potent than Bay K 8644 (Cat. No. 1544) as a positive inotrope in guinea pig atria. Tocris Bioscience 1403
      Voltage-gated Calcium Channels Tocris Bioscience 1403

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

Density: 1.2±0.1 g/cm3
Boiling Point: 547.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.1±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4537.46
ACD/KOC (pH 5.5): 14425.79
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4537.46
ACD/KOC (pH 7.4): 14425.79
Polar Surface Area: 59 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 295.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-010  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  0.3551
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -10.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0553
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9695
 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):  8.68E-006 Pa (6.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4236 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.322E+004
      Log Koc:  4.726 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.299 (BCF = 198.9)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.765E+008  hours   (1.986E+007 days)
    Half-Life from Model Lake : 5.199E+009  hours   (2.166E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00027         1.27         1000       
   Water     8.21            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  18.4            8.1e+003     0          
     Persistence Time: 2.23e+003 hr




                    

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