ChemSpider 2D Image | 5-Chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methoxybenzamide | C19H18ClN3O3

5-Chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methoxybenzamide

  • Molecular FormulaC19H18ClN3O3
  • Average mass371.818 Da
  • Monoisotopic mass371.103668 Da
  • ChemSpider ID1921885

More details:






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

5-Chlor-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methoxybenzamide [ACD/IUPAC Name]
5-Chloro-N-(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-methoxy- [ACD/Index Name]
1854-05-3 [RN]
5-Chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-methoxy-benzamide
5-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxybenzamide
AC1M9HI8
AGN-PC-0KIDHB
AKOS001755544
More...

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

A2626/0111736 [DBID]
AG-205/13033113 [DBID]
ZINC03462742 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.84
ACD/KOC (pH 5.5): 152.00
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.84
ACD/KOC (pH 7.4): 151.99
Polar Surface Area: 62 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 269.9±5.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.2E-010 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):  33.76
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.449E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.9207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.4334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0010
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7400
 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):  5.6E-008 Pa (4.2E-010 mm Hg)
  Log Koa (Koawin est  ): 13.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.6 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7304 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2699
      Log Koc:  3.431 

 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 = 1.221 (BCF = 16.65)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.89E+009  hours   (3.704E+008 days)
    Half-Life from Model Lake : 9.698E+010  hours   (4.041E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00251         5.1          1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement