ChemSpider 2D Image | 4-({[5-Cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoic acid | C16H15F2N3O3

4-({[5-Cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoic acid

  • Molecular FormulaC16H15F2N3O3
  • Average mass335.305 Da
  • Monoisotopic mass335.108154 Da
  • ChemSpider ID12540842

More details:

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

4-({[5-Cyclopropyl-3-(difluormethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoesäure [German] [ACD/IUPAC Name]
4-({[5-Cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoic acid [ACD/IUPAC Name]
Acide 4-({2-[5-cyclopropyl-3-(difluorométhyl)-1H-pyrazol-1-yl]acétyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetyl]amino]- [ACD/Index Name]
4-[2-(5-Cyclopropyl-3-difluoromethyl-pyrazol-1-yl)-acetylamino]-benzoic acid
4-{2-[3-(difluoromethyl)-5-cyclopropylpyrazolyl]acetylamino}benzoic acid
4-{2-[5-CYCLOPROPYL-3-(DIFLUOROMETHYL)-1H-PYRAZOL-1-YL]ACETAMIDO}BENZOIC ACID
4-{2-[5-CYCLOPROPYL-3-(DIFLUOROMETHYL)PYRAZOL-1-YL]ACETAMIDO}BENZOIC ACID

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.4±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 81.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 43.92
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 84 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 222.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  18.02
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -13.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0296
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3634
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2057
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0355 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.9
      Log Koc:  2.399 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+012  hours   (8.97E+010 days)
    Half-Life from Model Lake : 2.349E+013  hours   (9.786E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       3.64e-007       2.73         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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