ChemSpider 2D Image | 3-(3,4-Dichlorophenyl)-N-[3-(4-morpholinyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide | C17H21Cl2N3O3

3-(3,4-Dichlorophenyl)-N-[3-(4-morpholinyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

  • Molecular FormulaC17H21Cl2N3O3
  • Average mass386.273 Da
  • Monoisotopic mass385.096008 Da
  • ChemSpider ID2234865

More details:

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

3-(3,4-Dichlorophenyl)-N-[3-(4-morpholinyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide [ACD/IUPAC Name]
3-(3,4-Dichlorophényl)-N-[3-(4-morpholinyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(3,4-Dichlorphenyl)-N-[3-(4-morpholinyl)propyl]-4,5-dihydro-1,2-oxazol-5-carboxamid [German] [ACD/IUPAC Name]
5-Isoxazolecarboxamide, 3-(3,4-dichlorophenyl)-4,5-dihydro-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
[3-(3,4-dichlorophenyl)(4,5-dihydroisoxazol-5-yl)]-N-(3-morpholin-4-ylpropyl)carboxamide
3-(3,4-Dichloro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid (3-morpholin-4-yl-propyl)-amide
3-(3,4-dichlorophenyl)-N-[3-(4-morpholinyl)propyl]-4,5-dihydro-5-isoxazolecarboxamide
3-(3,4-dichlorophenyl)-N-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

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: 1.631
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.65
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 15.57
ACD/KOC (pH 7.4): 218.38
Polar Surface Area: 63 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 269.8±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-011  (Modified Grain method)
    Subcooled liquid VP: 7.16E-009 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):  114.6
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.391E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -13.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1437
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6147  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0975
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6374
 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):  9.55E-007 Pa (7.16E-009 mm Hg)
  Log Koa (Koawin est  ): 15.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14 
       Octanol/air (Koa) model:  679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0822 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.172E+004
      Log Koc:  4.501 

 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 = 0.663 (BCF = 4.602)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+012  hours   (9.22E+010 days)
    Half-Life from Model Lake : 2.414E+013  hours   (1.006E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       5.24e-007       1.54         1000       
   Water     29.9            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.48e+003 hr

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