ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-3-propoxy-1-propyl-1H-pyrazole-4-carboxamide | C16H19ClFN3O2

N-(3-Chloro-4-fluorophenyl)-3-propoxy-1-propyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC16H19ClFN3O2
  • Average mass339.792 Da
  • Monoisotopic mass339.114990 Da
  • ChemSpider ID20757463

More details:

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

1H-Pyrazole-4-carboxamide, N-(3-chloro-4-fluorophenyl)-3-propoxy-1-propyl- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-3-propoxy-1-propyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-3-propoxy-1-propyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-3-propoxy-1-propyl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1013765-80-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.7±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 87.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 369.26
ACD/KOC (pH 5.5): 2394.95
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.60
ACD/KOC (pH 7.4): 2390.65
Polar Surface Area: 56 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 267.6±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.751
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0646
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7224  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2780
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3930
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  96.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9829 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  815.2
      Log Koc:  2.911 

 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 = 2.887 (BCF = 770.2)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.8E+008  hours   (1.583E+007 days)
    Half-Life from Model Lake : 4.146E+009  hours   (1.727E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       4.22e-005       8.86         1000       
   Water     3.4             4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.58            3.89e+004    0          
     Persistence Time: 8.79e+003 hr

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