ChemSpider 2D Image | 3-(2-Chlorophenyl)-5-methyl-N-[4-(pentyloxy)phenyl]-1,2-oxazole-4-carboxamide | C22H23ClN2O3

3-(2-Chlorophenyl)-5-methyl-N-[4-(pentyloxy)phenyl]-1,2-oxazole-4-carboxamide

  • Molecular FormulaC22H23ClN2O3
  • Average mass398.883 Da
  • Monoisotopic mass398.139709 Da
  • ChemSpider ID522874

More details:

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

3-(2-Chlorophenyl)-5-methyl-N-[4-(pentyloxy)phenyl]-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2-Chlorophényl)-5-méthyl-N-[4-(pentyloxy)phényl]-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-5-methyl-N-[4-(pentyloxy)phenyl]-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2-chlorophenyl)-5-methyl-N-[4-(pentyloxy)phenyl]- [ACD/Index Name]
[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-(4-pentyloxyphenyl)carboxamide
3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid (4-pentyloxy-phenyl)-amide
3-(2-CHLOROPHENYL)-5-METHYL-N-(4-PENTOXYPHENYL)-1,2-OXAZOLE-4-CARBOXAMIDE
3-(2-Chlorophenyl)-5-methyl-N-[4-(pentyloxy)phenyl]-4-isoxazolecarboxamide
3-(2-chlorophenyl)-5-methyl-N-[4-(pentyloxy)phenyl]isoxazole-4-carboxamide
346638-65-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2676/0114039 [DBID]
ZINC04577131 [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: 500.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5281.05
ACD/KOC (pH 5.5): 16080.95
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5280.15
ACD/KOC (pH 7.4): 16078.23
Polar Surface Area: 64 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 327.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-012  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  0.02723
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.072E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2222  (months      )
   Biowin4 (Primary Survey Model) :   3.5900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1587
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3846
 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):  9.32E-008 Pa (6.99E-010 mm Hg)
  Log Koa (Koawin est  ): 17.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.2 
       Octanol/air (Koa) model:  3.37E+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 =  35.2320 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.643 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    :  1.709E+005
      Log Koc:  5.233 

 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 = 3.860 (BCF = 7251)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.901E+009  hours   (3.292E+008 days)
    Half-Life from Model Lake : 8.619E+010  hours   (3.591E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.000804        7.29         1000       
   Water     2.61            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45.8            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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