ChemSpider 2D Image | 3-(2-Chlorophenyl)-N-(2-pyridinylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide | C16H14ClN3O2

3-(2-Chlorophenyl)-N-(2-pyridinylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

  • Molecular FormulaC16H14ClN3O2
  • Average mass315.754 Da
  • Monoisotopic mass315.077454 Da
  • ChemSpider ID2410034

More details:

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

3-(2-Chlorophenyl)-N-(2-pyridinylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide [ACD/IUPAC Name]
3-(2-Chlorophényl)-N-(2-pyridinylméthyl)-4,5-dihydro-1,2-oxazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-N-(2-pyridinylmethyl)-4,5-dihydro-1,2-oxazol-5-carboxamid [German] [ACD/IUPAC Name]
5-Isoxazolecarboxamide, 3-(2-chlorophenyl)-4,5-dihydro-N-(2-pyridinylmethyl)- [ACD/Index Name]
[3-(2-chlorophenyl)(4,5-dihydroisoxazol-5-yl)]-N-(2-pyridylmethyl)carboxamide
3-(2-Chloro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid (pyridin-2-ylmethyl)-amide
3-(2-chlorophenyl)-N-(2-pyridinylmethyl)-4,5-dihydro-5-isoxazolecarboxamide
3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
725697-30-3 [RN]
AC1MKJA2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43211424 [DBID]
BAS 09529224 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 84.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.17
ACD/KOC (pH 5.5): 273.70
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.02
ACD/KOC (pH 7.4): 286.61
Polar Surface Area: 64 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 231.9±7.0 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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-010  (Modified Grain method)
    Subcooled liquid VP: 5.7E-008 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):  5278
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.321E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4704
   Biowin2 (Non-Linear Model)     :   0.0804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0264  (months      )
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0857
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3443
 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):  7.6E-006 Pa (5.7E-008 mm Hg)
  Log Koa (Koawin est  ): 14.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  33.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9679 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.496E+005
      Log Koc:  5.397 

 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 = 0.719 (BCF = 5.24)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.39E+010  hours   (3.496E+009 days)
    Half-Life from Model Lake : 9.153E+011  hours   (3.814E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.15e-006       17.2         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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