ChemSpider 2D Image | N-Isopropyl-2-(4-isopropylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide | C24H29N3O3

N-Isopropyl-2-(4-isopropylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

  • Molecular FormulaC24H29N3O3
  • Average mass407.505 Da
  • Monoisotopic mass407.220886 Da
  • ChemSpider ID1056205

More details:

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

Acetamide, N-(1-methylethyl)-2-[4-(1-methylethyl)phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
N-Isopropyl-2-(4-isopropylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamid [German] [ACD/IUPAC Name]
N-Isopropyl-2-(4-isopropylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide [ACD/IUPAC Name]
N-Isopropyl-2-(4-isopropylphénoxy)-N-{[3-(3-méthylphényl)-1,2,4-oxadiazol-5-yl]méthyl}acétamide [French] [ACD/IUPAC Name]
C599-0467
N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)-2-[4-(propan-2-yl)phenoxy]acetamide
N-Isopropyl-2-(4-isopropyl-phenoxy)-N-(3-m-tolyl-[1,2,4]oxadiazol-5-ylmethyl)-acetamide

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

NCGC00110682-01 [DBID]
ZINC01068993 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 577.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.7±32.9 °C
Index of Refraction: 1.556
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1130.49
ACD/KOC (pH 5.5): 5334.93
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1130.49
ACD/KOC (pH 7.4): 5334.93
Polar Surface Area: 68 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 362.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-011  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.1909
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0049
   Biowin2 (Non-Linear Model)     :   0.9650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0366  (months      )
   Biowin4 (Primary Survey Model) :   3.4053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1362
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2358
 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):  6.53E-007 Pa (4.9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59 
       Octanol/air (Koa) model:  2.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5219 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.757E+005
      Log Koc:  5.575 

 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 = 3.050 (BCF = 1121)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.994E+009  hours   (2.914E+008 days)
    Half-Life from Model Lake : 7.629E+010  hours   (3.179E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.000185        3.54         1000       
   Water     6.64            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 3.36e+003 hr

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