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ChemSpider 2D Image | 1-(2-{5-[(4-Chlorophenoxy)methyl]-2-furyl}-4-cyano-1,3-oxazol-5-yl)-4-piperidinecarboxamide | C21H19ClN4O4

1-(2-{5-[(4-Chlorophenoxy)methyl]-2-furyl}-4-cyano-1,3-oxazol-5-yl)-4-piperidinecarboxamide

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID13144089

More details:

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

1-(2-{5-[(4-Chlorophenoxy)methyl]-2-furyl}-4-cyano-1,3-oxazol-5-yl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2-{5-[(4-Chlorophénoxy)méthyl]-2-furyl}-4-cyano-1,3-oxazol-5-yl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(2-{5-[(4-Chlorphenoxy)methyl]-2-furyl}-4-cyan-1,3-oxazol-5-yl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[5-[(4-chlorophenoxy)methyl]-2-furanyl]-4-cyano-5-oxazolyl]- [ACD/Index Name]
1-(2-(5-((4-chlorophenoxy)methyl)furan-2-yl)-4-cyanooxazol-5-yl)piperidine-4-carboxamide
1-(2-{5-[(4-chlorophenoxy)methyl]furan-2-yl}-4-cyano-1,3-oxazol-5-yl)piperidine-4-carboxamide
1-[2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxamide
931968-25-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 708.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.6±35.7 °C
Index of Refraction: 1.651
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.90
ACD/KOC (pH 5.5): 285.33
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.90
ACD/KOC (pH 7.4): 285.33
Polar Surface Area: 119 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 295.7±5.0 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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-014  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  4.608
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -17.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8057
   Biowin2 (Non-Linear Model)     :   0.9083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1580
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0514
 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):  4.96E-009 Pa (3.72E-011 mm Hg)
  Log Koa (Koawin est  ): 20.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  605 
       Octanol/air (Koa) model:  8.26E+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 = 118.9573 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.402E+005
      Log Koc:  5.147 

 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 = 1.455 (BCF = 28.52)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.635E+016  hours   (1.098E+015 days)
    Half-Life from Model Lake : 2.875E+017  hours   (1.198E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.68e-009       2.16         1000       
   Water     8.44            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  0.146           3.89e+004    0          
     Persistence Time: 5.84e+003 hr

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