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ChemSpider 2D Image | N-Isopropyl-3,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide | C23H27N3O6

N-Isopropyl-3,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID2412670

More details:

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

Benzamide, 3,4,5-trimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-3,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamid [German] [ACD/IUPAC Name]
N-Isopropyl-3,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide [ACD/IUPAC Name]
N-Isopropyl-3,4,5-triméthoxy-N-{[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}benzamide [French] [ACD/IUPAC Name]
3,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)benzamide
N-Isopropyl-3,4,5-trimethoxy-N-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-benzamide

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

BAS 11358292 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.5±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.75
ACD/KOC (pH 5.5): 1737.01
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.75
ACD/KOC (pH 7.4): 1737.02
Polar Surface Area: 96 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 369.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-012  (Modified Grain method)
    Subcooled liquid VP: 7.6E-010 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):  14.18
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -15.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2752
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9369  (months      )
   Biowin4 (Primary Survey Model) :   3.7247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2517
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2429
 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):  1.01E-007 Pa (7.6E-010 mm Hg)
  Log Koa (Koawin est  ): 18.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  2.6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2677 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.309E+005
      Log Koc:  5.117 

 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 = 1.171 (BCF = 14.83)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.978E+014  hours   (8.241E+012 days)
    Half-Life from Model Lake : 2.158E+015  hours   (8.99E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       6.92e-008       1.88         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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