ChemSpider 2D Image | 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dihydro-3H-pyrrol-3-one | C21H22N4O3

5-amino-4-(1H-benzimidazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dihydro-3H-pyrrol-3-one

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID1008298

More details:






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

3H-pyrrol-3-one, 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dihydro-
5-amino-4-(1H-benzimidazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dihydro-3H-pyrrol-3-one
213251-03-7 [RN]
2-amino-3-benzimidazol-2-yl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyrrolin-4-one
5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-pyrrol-3-one
5-amino-4-(1H-benzimidazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2H-pyrrol-3-one
5-amino-4-(1H-benzo[d]imidazol-2-yl)-1-(3,4-dimethoxyphenethyl)-1H-pyrrol-3(2H)-one
5-Amino-4-(1H-benzoimidazol-2-yl)-1-[2-(3,4-dimethoxy-phenyl)-ethyl]-1,2-dihydro-pyrrol-3-one
MFCD02705014
NS-05767

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

ZINC00957906 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.4±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 9.22
ACD/KOC (pH 5.5): 142.31
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.30
ACD/KOC (pH 7.4): 266.94
Polar Surface Area: 93 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 289.3±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-014  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  2192
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  889.25 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -15.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8413
   Biowin2 (Non-Linear Model)     :   0.7582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9190  (months      )
   Biowin4 (Primary Survey Model) :   3.1205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1403
 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):  3.17E-009 Pa (2.38E-011 mm Hg)
  Log Koa (Koawin est  ): 16.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  945 
       Octanol/air (Koa) model:  1.4E+004 
   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 = 220.3681 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  7236
      Log Koc:  3.859 

 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 = 0.460 (BCF = 2.882)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.194E+013  hours   (3.414E+012 days)
    Half-Life from Model Lake : 8.939E+014  hours   (3.725E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       8.82e-006       1.07         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr




                    

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