ChemSpider 2D Image | {1-[(4-Chlorophenoxy)methyl]-1H-pyrazol-5-yl}(4-morpholinyl)methanone | C15H16ClN3O3

{1-[(4-Chlorophenoxy)methyl]-1H-pyrazol-5-yl}(4-morpholinyl)methanone

  • Molecular FormulaC15H16ClN3O3
  • Average mass321.759 Da
  • Monoisotopic mass321.088013 Da
  • ChemSpider ID3963037

More details:

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

{1-[(4-Chlorophenoxy)methyl]-1H-pyrazol-5-yl}(4-morpholinyl)methanone [ACD/IUPAC Name]
{1-[(4-Chlorophénoxy)méthyl]-1H-pyrazol-5-yl}(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
{1-[(4-Chlorphenoxy)methyl]-1H-pyrazol-5-yl}(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [1-[(4-chlorophenoxy)methyl]-1H-pyrazol-5-yl]-4-morpholinyl- [ACD/Index Name]
[2-(4-Chloro-phenoxymethyl)-2H-pyrazol-3-yl]-morpholin-4-yl-methanone
{1-[(4-chlorophenoxy)methyl]-1H-pyrazol-5-yl}(morpholin-4-yl)methanone
1-[(4-chlorophenoxy)methyl]pyrazol-5-yl morpholin-4-yl ketone
4-({1-[(4-chlorophenoxy)methyl]-1H-pyrazol-5-yl}carbonyl)morpholine
4-[2-(4-CHLOROPHENOXYMETHYL)PYRAZOLE-3-CARBONYL]MORPHOLINE
4-{1-[(4-CHLOROPHENOXY)METHYL]-1H-PYRAZOLE-5-CARBONYL}MORPHOLINE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.1±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 83.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 102.39
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.51
ACD/KOC (pH 7.4): 102.39
Polar Surface Area: 57 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 234.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  168
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2943.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4066
   Biowin2 (Non-Linear Model)     :   0.1125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1605  (months      )
   Biowin4 (Primary Survey Model) :   3.4910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2399
 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):  8.68E-005 Pa (6.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6146 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.7
      Log Koc:  2.012 

 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 = 0.865 (BCF = 7.329)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.062E+011  hours   (1.276E+010 days)
    Half-Life from Model Lake :  3.34E+012  hours   (1.392E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       6.58e-008       2.55         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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