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ChemSpider 2D Image | N-(5-Cyclopropyl-1H-pyrazol-3-yl)benzamide | C13H13N3O

N-(5-Cyclopropyl-1H-pyrazol-3-yl)benzamide

  • Molecular FormulaC13H13N3O
  • Average mass227.262 Da
  • Monoisotopic mass227.105865 Da
  • ChemSpider ID395711

More details:

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

Benzamide, N-(5-cyclopropyl-1H-pyrazol-3-yl)- [ACD/Index Name]
N-(5-Cyclopropyl-1H-pyrazol-3-yl)benzamid [German] [ACD/IUPAC Name]
N-(5-Cyclopropyl-1H-pyrazol-3-yl)benzamide [ACD/IUPAC Name]
N-(5-Cyclopropyl-1H-pyrazol-3-yl)benzamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL324942/
N-(5-Cyclopropyl-1H-pyrazol-3-yl)-benzamide
N-(5-cyclopropyl-2H-pyrazol-3-yl)benzamide
N5B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 352.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.9±24.6 °C
Index of Refraction: 1.707
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.12
ACD/KOC (pH 5.5): 603.55
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.83
ACD/KOC (pH 7.4): 611.47
Polar Surface Area: 58 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 167.8±3.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-009  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  497.6
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.501E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -10.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0323
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2417
   Biowin6 (MITI Non-Linear Model):   0.1554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4076
 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):  5.45E-005 Pa (4.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1152 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.5
      Log Koc:  2.109 

 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 = 0.924 (BCF = 8.395)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+009  hours   (5.122E+007 days)
    Half-Life from Model Lake : 1.341E+010  hours   (5.588E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       2.49e-005       1.28         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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