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ChemSpider 2D Image | N-Cyclohexyl-2-(3-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide | C24H27N3O4

N-Cyclohexyl-2-(3-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2415848

More details:






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

Acetamide, N-cyclohexyl-2-(3-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]- [ACD/Index Name]
N-Cyclohexyl-2-(3-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(3-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(3-méthoxyphénoxy)-N-[(3-phényl-1,2,4-oxadiazol-5-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
878437-77-5 [RN]
AC1MKWOT
AGN-PC-0KQ1L2
AKOS000616193
MCULE-7551446986
MolPort-002-026-148
More...

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

BAS 13151414 [DBID]
ZINC04512635 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 330.0±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 797.23
ACD/KOC (pH 5.5): 4154.86
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 797.23
ACD/KOC (pH 7.4): 4154.86
Polar Surface Area: 78 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 337.0±5.0 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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-012  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.4712
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.214E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -12.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1489
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1193  (months      )
   Biowin4 (Primary Survey Model) :   3.6042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1544
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6380
 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):  1.03E-007 Pa (7.75E-010 mm Hg)
  Log Koa (Koawin est  ): 17.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29 
       Octanol/air (Koa) model:  2.55E+004 
   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 = 243.0309 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 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    :  5.128E+004
      Log Koc:  4.710 

 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 = 2.617 (BCF = 414.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.504E+011  hours   (1.043E+010 days)
    Half-Life from Model Lake : 2.732E+012  hours   (1.138E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       4e-005          1.06         1000       
   Water     8.05            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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