ChemSpider 2D Image | 1-Cyclopropyl-3-{[1-(4-hydroxybutyl)-1H-benzimidazol-2-yl]methyl}-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one | C21H23N5O2

1-Cyclopropyl-3-{[1-(4-hydroxybutyl)-1H-benzimidazol-2-yl]methyl}-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

  • Molecular FormulaC21H23N5O2
  • Average mass377.440 Da
  • Monoisotopic mass377.185181 Da
  • ChemSpider ID4979196

More details:

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

1-Cyclopropyl-3-{[1-(4-hydroxybutyl)-1H-benzimidazol-2-yl]methyl}-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-on [German] [ACD/IUPAC Name]
1-Cyclopropyl-3-{[1-(4-hydroxybutyl)-1H-benzimidazol-2-yl]methyl}-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one [ACD/IUPAC Name]
1-Cyclopropyl-3-{[1-(4-hydroxybutyl)-1H-benzimidazol-2-yl]méthyl}-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one [French] [ACD/IUPAC Name]
2H-Imidazo[4,5-c]pyridin-2-one, 1-cyclopropyl-1,3-dihydro-3-[[1-(4-hydroxybutyl)-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
543700-68-1 [RN]
1-cyclopropyl-3-((1-(4-hydroxybutyl)-1H-benzo[d]imidazol-2-yl)methyl)-1H-imidazo[4,5-c]pyridin-2(3H)-one
1-Cyclopropyl-3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
1-Cyclopropyl-3-[[1-(4-Oxidanylbutyl)benzimidazol-2-Yl]methyl]imidazo[4,5-C]pyridin-2-One
2H-Imidazo[4,5-c]pyridin-2-one, 1-cyclopropyl-1,3-dihydro-3-[[1-(3-hydroxypropyl)-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
2H-Imidazo[4,5-c]pyridin-2-one,1-cyclopropyl-1,3-dihydro-3-[[1-(4-hydroxybutyl)-1H-benzimidazol-2-yl]methyl]-
More...

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

BMS-433771 [DBID]
G2427554NW [DBID]
AIDS161903 [DBID]
AIDS-161903 [DBID]
UNII:G2427554NW [DBID]
UNII-G2427554NW [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.8±28.7 °C
Index of Refraction: 1.737
Molar Refractivity: 106.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.27
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 15.74
ACD/KOC (pH 7.4): 221.00
Polar Surface Area: 74 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 264.3±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-016  (Modified Grain method)
    Subcooled liquid VP: 7.96E-014 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):  26.86
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.606E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -16.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5720
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0317
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8380
 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):  1.06E-011 Pa (7.96E-014 mm Hg)
  Log Koa (Koawin est  ): 18.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+005 
       Octanol/air (Koa) model:  1.03E+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 = 102.9495 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  657.9
      Log Koc:  2.818 

 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 = 0.630 (BCF = 4.265)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.266E+014  hours   (2.194E+013 days)
    Half-Life from Model Lake : 5.745E+015  hours   (2.394E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000357        2.49         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement