ChemSpider 2D Image | N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-dimethylpropanamide | C14H16ClN3O2

N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-dimethylpropanamide

  • Molecular FormulaC14H16ClN3O2
  • Average mass293.749 Da
  • Monoisotopic mass293.093109 Da
  • ChemSpider ID2263487

More details:






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

N-[3-(4-Chloro-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-2,2-dimethyl-propionamide
N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-{[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]méthyl}-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-{[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyl- [ACD/Index Name]
N-{[3-(4-chlorophenyl)(1,2,4-oxadiazol-5-yl)]methyl}-2,2-dimethylpropanamide

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

BAS 12529956 [DBID]
ZINC04502214 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.543
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.46
ACD/KOC (pH 5.5): 996.44
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.46
ACD/KOC (pH 7.4): 996.44
Polar Surface Area: 68 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 240.7±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 5.38E-007 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):  95.62
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  913.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.244E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4515
   Biowin2 (Non-Linear Model)     :   0.0989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0771  (months      )
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0170
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0961
 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):  7.17E-005 Pa (5.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0418 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9096 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5006
      Log Koc:  3.699 

 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 = 1.234 (BCF = 17.14)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.726E+008  hours   (3.636E+007 days)
    Half-Life from Model Lake : 9.519E+009  hours   (3.966E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       2.03e-005       16.1         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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