ChemSpider 2D Image | N-[2-(1-Azepanyl)-2-(2-thienyl)ethyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide | C22H24ClN3O2S

N-[2-(1-Azepanyl)-2-(2-thienyl)ethyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide

  • Molecular FormulaC22H24ClN3O2S
  • Average mass429.963 Da
  • Monoisotopic mass429.127777 Da
  • ChemSpider ID20325038

More details:

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

3-Isoxazolecarboxamide, 5-(4-chlorophenyl)-N-[2-(hexahydro-1H-azepin-1-yl)-2-(2-thienyl)ethyl]- [ACD/Index Name]
N-[2-(1-Azepanyl)-2-(2-thienyl)ethyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
N-[2-(1-Azépanyl)-2-(2-thiényl)éthyl]-5-(4-chlorophényl)-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
N-[2-(1-Azepanyl)-2-(2-thienyl)ethyl]-5-(4-chlorphenyl)-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
N-[2-(Azepan-1-yl)-2-(2-thienyl)ethyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
942873-53-2 [RN]
N-[2-(azepan-1-yl)-2-(thiophen-2-yl)ethyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.2±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 34.86
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 302.51
ACD/KOC (pH 7.4): 1569.98
Polar Surface Area: 87 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 338.3±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-013  (Modified Grain method)
    Subcooled liquid VP: 9.71E-011 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):  0.04158
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.864E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3653
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2953
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6334
 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):  1.29E-008 Pa (9.71E-011 mm Hg)
  Log Koa (Koawin est  ): 19.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  1.58E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9302 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.012E+006
      Log Koc:  6.479 

 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 = 3.520 (BCF = 3311)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+013  hours   (4.399E+011 days)
    Half-Life from Model Lake : 1.152E+014  hours   (4.799E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       2.28e-006       1.67         1000       
   Water     2.01            4.32e+003    1000       
   Soil      71.4            8.64e+003    1000       
   Sediment  26.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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