ChemSpider 2D Image | BzODZ-EPyr | C23H24N4O

BzODZ-EPyr

  • Molecular FormulaC23H24N4O
  • Average mass372.463 Da
  • Monoisotopic mass372.195007 Da
  • ChemSpider ID8018162

More details:

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

1H-Indole, 3-[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]-1-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
3-(3-Benzyl-1,2,4-oxadiazol-5-yl)-1-[2-(1-pyrrolidinyl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
3-(3-Benzyl-1,2,4-oxadiazol-5-yl)-1-[2-(1-pyrrolidinyl)ethyl]-1H-indole [ACD/IUPAC Name]
3-(3-Benzyl-1,2,4-oxadiazol-5-yl)-1-[2-(1-pyrrolidinyl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
BzODZ-EPyr [Wiki]
3-(3-Benzyl-[1,2,4]oxadiazol-5-yl)-1-(2-pyrrolidin-1-yl-ethyl)-1H-indole
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-indole
3-benzyl-5-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indol-3-yl)-1,2,4-oxadiazole
AM577 [Trade name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463656/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.5±32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 5.00
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 16.36
Polar Surface Area: 47 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 297.6±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-011  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  2.91
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.775E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5477
   Biowin2 (Non-Linear Model)     :   0.1065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0684  (months      )
   Biowin4 (Primary Survey Model) :   2.9587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2766
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5248
 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):  9.29E-007 Pa (6.97E-009 mm Hg)
  Log Koa (Koawin est  ): 15.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.0962 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.408 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.552E+006
      Log Koc:  6.658 

 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 = 3.086 (BCF = 1220)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.923E+009  hours   (1.635E+008 days)
    Half-Life from Model Lake :  4.28E+010  hours   (1.783E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000215        0.847        1000       
   Water     6.49            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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