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

3-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-isopropylpropanamide

  • Molecular FormulaC14H16ClN3O2
  • Average mass293.749 Da
  • Monoisotopic mass293.093109 Da
  • ChemSpider ID2411311

More details:






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

1,2,4-Oxadiazole-5-propanamide, 3-(4-chlorophenyl)-N-(1-methylethyl)- [ACD/Index Name]
3-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-isopropylpropanamide [ACD/IUPAC Name]
3-[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]-N-isopropylpropanamide [French] [ACD/IUPAC Name]
3-[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]-N-isopropylpropanamid [German] [ACD/IUPAC Name]
3-[3-(4-chlorophenyl)(1,2,4-oxadiazol-5-yl)]-N-(methylethyl)propanamide
3-[3-(4-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-N-isopropyl-propionamide
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(propan-2-yl)propanamide
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
876714-55-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

BAS 10135234 [DBID]
ChemDiv3_015786 [DBID]
ZINC04384124 [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: 1.542
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.57
ACD/KOC (pH 5.5): 577.12
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.57
ACD/KOC (pH 7.4): 577.12
Polar Surface Area: 68 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 241.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-009  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  88.8
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  622.12 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]:  3.304E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6901
   Biowin2 (Non-Linear Model)     :   0.5226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2143  (months      )
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0522
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9366
 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):  5.52E-005 Pa (4.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0543 
       Octanol/air (Koa) model:  1.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2818 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6259
      Log Koc:  3.797 

 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 = 1.263 (BCF = 18.32)
       log Kow used: 2.55 (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:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       2.43e-005       11           1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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