ChemSpider 2D Image | N-Carbamimidoyl-2-[2-(2-Chlorophenyl)-5-[4-(4-Ethanoylphenoxy)phenyl]pyrrol-1-Yl]ethanamide | C27H23ClN4O3

N-Carbamimidoyl-2-[2-(2-Chlorophenyl)-5-[4-(4-Ethanoylphenoxy)phenyl]pyrrol-1-Yl]ethanamide

  • Molecular FormulaC27H23ClN4O3
  • Average mass486.949 Da
  • Monoisotopic mass486.145874 Da
  • ChemSpider ID9758712

More details:

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

1H-Pyrrole-1-acetamide, 2-[4-(4-acetylphenoxy)phenyl]-N-(aminoiminomethyl)-5-(2-chlorophenyl)- [ACD/Index Name]
2-{2-[4-(4-Acetylphenoxy)phenyl]-5-(2-chlorophenyl)-1H-pyrrol-1-yl}-N-carbamimidoylacetamide [ACD/IUPAC Name]
2-{2-[4-(4-Acétylphénoxy)phényl]-5-(2-chlorophényl)-1H-pyrrol-1-yl}-N-carbamimidoylacétamide [French] [ACD/IUPAC Name]
2-{2-[4-(4-Acetylphenoxy)phenyl]-5-(2-chlorphenyl)-1H-pyrrol-1-yl}-N-carbamimidoylacetamid [German] [ACD/IUPAC Name]
N-Carbamimidoyl-2-[2-(2-Chlorophenyl)-5-[4-(4-Ethanoylphenoxy)phenyl]pyrrol-1-Yl]ethanamide
2-(2-(4-(4-acetylphenoxy)phenyl)-5-(2-chlorophenyl)-1H-pyrrol-1-yl)-N-(diaminomethylene)acetamide
Acylguanidine, 7c
CHEMBL253237
N-{2-[2-[4-(4-acetyl-phenoxy)-phenyl]-5-(2-chloro-phenyl)-pyrrol-1-yl]-acetyl}-guanidine

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

310 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 672.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.8±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 135.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 852.98
ACD/KOC (pH 5.5): 4292.77
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 900.86
ACD/KOC (pH 7.4): 4533.72
Polar Surface Area: 113 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 371.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-016  (Modified Grain method)
    Subcooled liquid VP: 3.91E-013 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):  0.4364
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.948E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -20.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4720
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8358  (months      )
   Biowin4 (Primary Survey Model) :   3.0347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1697
 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):  5.21E-011 Pa (3.91E-013 mm Hg)
  Log Koa (Koawin est  ): 24.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+004 
       Octanol/air (Koa) model:  1.25E+012 
   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 = 172.0884 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.652E+007
      Log Koc:  7.424 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.434 (BCF = 27.17)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.723E+019  hours   (1.551E+018 days)
    Half-Life from Model Lake : 4.062E+020  hours   (1.692E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       8.4e-010        1.49         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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