ChemSpider 2D Image | 3-[3-(3-Chloro-phenyl)-4-(piperidine-1-carbonyl)-pyrazol-1-yl]-propionitrile | C18H19ClN4O

3-[3-(3-Chloro-phenyl)-4-(piperidine-1-carbonyl)-pyrazol-1-yl]-propionitrile

  • Molecular FormulaC18H19ClN4O
  • Average mass342.823 Da
  • Monoisotopic mass342.124725 Da
  • ChemSpider ID4984375

More details:

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

1H-Pyrazole-1-propanenitrile, 3-(3-chlorophenyl)-4-(1-piperidinylcarbonyl)- [ACD/Index Name]
3-[3-(3-Chlorophenyl)-4-(1-piperidinylcarbonyl)-1H-pyrazol-1-yl]propanenitrile [ACD/IUPAC Name]
3-[3-(3-Chlorophényl)-4-(1-pipéridinylcarbonyl)-1H-pyrazol-1-yl]propanenitrile [French] [ACD/IUPAC Name]
3-[3-(3-Chloro-phenyl)-4-(piperidine-1-carbonyl)-pyrazol-1-yl]-propionitrile
3-[3-(3-Chlorphenyl)-4-(1-piperidinylcarbonyl)-1H-pyrazol-1-yl]propannitril [German] [ACD/IUPAC Name]
3-[3-(3-CHLOROPHENYL)-4-(PIPERIDINE-1-CARBONYL)-1H-PYRAZOL-1-YL]PROPANENITRILE
3-[3-(3-CHLOROPHENYL)-4-(PIPERIDINE-1-CARBONYL)PYRAZOL-1-YL]PROPANENITRILE
3-[3-(3-chlorophenyl)-4-(piperidylcarbonyl)pyrazolyl]propanenitrile

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

BAS 09727484 [DBID]
ZINC04510915 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.0±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.42
ACD/KOC (pH 5.5): 608.24
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.42
ACD/KOC (pH 7.4): 608.24
Polar Surface Area: 62 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 266.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  21.36
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -12.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9191
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0984  (months      )
   Biowin4 (Primary Survey Model) :   3.3280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1352
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1593
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 15.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9249 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5027
      Log Koc:  3.701 

 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 = 1.320 (BCF = 20.91)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.151E+011  hours   (8.962E+009 days)
    Half-Life from Model Lake : 2.346E+012  hours   (9.777E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       2.94e-006       6.27         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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