ChemSpider 2D Image | 5-Chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxybenzamide | C14H16ClN3O2

5-Chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxybenzamide

  • Molecular FormulaC14H16ClN3O2
  • Average mass293.749 Da
  • Monoisotopic mass293.093109 Da
  • ChemSpider ID735481

More details:






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

5-Chlor-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxybenzamide [ACD/IUPAC Name]
5-Chloro-N-[(1,3-diméthyl-1H-pyrazol-4-yl)méthyl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy- [ACD/Index Name]
5-Chloro-N-(1,3-dimethyl-1H-pyrazol-4-ylmethyl)-2-methoxy-benzamide
5-CHLORO-N-[(1,3-DIMETHYLPYRAZOL-4-YL)METHYL]-2-METHOXYBENZAMIDE
MFCD02244913
N-[(1,3-dimethylpyrazol-4-yl)methyl](5-chloro-2-methoxyphenyl)carboxamide

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

MLS000535404 [DBID]
SMR000142841 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.3±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 78.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.28
ACD/KOC (pH 5.5): 582.78
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.30
ACD/KOC (pH 7.4): 583.06
Polar Surface Area: 56 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 231.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-009  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  54.51
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.864E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -10.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8220
   Biowin2 (Non-Linear Model)     :   0.9120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1562  (months      )
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1857
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8760
 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):  5.92E-005 Pa (4.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8130 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  557.6
      Log Koc:  2.746 

 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 = 1.454 (BCF = 28.44)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.61E+009  hours   (1.504E+008 days)
    Half-Life from Model Lake : 3.938E+010  hours   (1.641E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       5.2e-006        2.04         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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