ChemSpider 2D Image | A-105972 | C20H23N3O5

A-105972

  • Molecular FormulaC20H23N3O5
  • Average mass385.414 Da
  • Monoisotopic mass385.163757 Da
  • ChemSpider ID8062084

More details:






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

1-[5-(4-Amino-3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-3(2H)-yl]ethanon [German] [ACD/IUPAC Name]
1-[5-(4-Amino-3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-3(2H)-yl]ethanone [ACD/IUPAC Name]
1-[5-(4-Amino-3-méthylphényl)-2-(3,4,5-triméthoxyphényl)-1,3,4-oxadiazol-3(2H)-yl]éthanone [French] [ACD/IUPAC Name]
343346-07-6 [RN]
A-105972
Ethanone, 1-[5-(4-amino-3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-3(2H)-yl]- [ACD/Index Name]
1-[5-(4-Amino-3-methyl-phenyl)-2-(3,4,5-trimethoxy-phenyl)-[1,3,4]oxadiazol-3-yl]-ethanone
CHEMBL136780

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

9B1B8HD569 [DBID]
UNII:9B1B8HD569 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 101.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.32
ACD/KOC (pH 5.5): 171.59
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.41
ACD/KOC (pH 7.4): 173.25
Polar Surface Area: 96 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 300.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  129.2
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.792E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -15.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9633  (months      )
   Biowin4 (Primary Survey Model) :   3.3461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0679
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0418
 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):  4.64E-007 Pa (3.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47 
       Octanol/air (Koa) model:  1.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.7792 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3013
      Log Koc:  3.479 

 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 = 0.621 (BCF = 4.176)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.289E+014  hours   (1.787E+013 days)
    Half-Life from Model Lake : 4.679E+015  hours   (1.95E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       8.58e-009       1.03         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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