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ChemSpider 2D Image | N-[1-(4-Chlorobenzyl)-1H-pyrazol-4-yl]-3,4-dimethoxybenzamide | C19H18ClN3O3

N-[1-(4-Chlorobenzyl)-1H-pyrazol-4-yl]-3,4-dimethoxybenzamide

  • Molecular FormulaC19H18ClN3O3
  • Average mass371.818 Da
  • Monoisotopic mass371.103668 Da
  • ChemSpider ID3608642

More details:

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

Benzamide, N-[1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl]-3,4-dimethoxy- [ACD/Index Name]
N-[1-(4-Chlorbenzyl)-1H-pyrazol-4-yl]-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-1H-pyrazol-4-yl]-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-1H-pyrazol-4-yl]-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
(3,4-dimethoxyphenyl)-N-{1-[(4-chlorophenyl)methyl]pyrazol-4-yl}carboxamide
MFCD03758223
N-[1-(4-Chloro-benzyl)-1H-pyrazol-4-yl]-3,4-dimethoxy-benzamide

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

MLS000706025 [DBID]
SMR000227740 [DBID]
ZINC02763161 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.0±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.70
ACD/KOC (pH 5.5): 1138.71
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.72
ACD/KOC (pH 7.4): 1138.92
Polar Surface Area: 65 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 290.9±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.26E-009 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):  6.802
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8621
   Biowin2 (Non-Linear Model)     :   0.9479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0004  (months      )
   Biowin4 (Primary Survey Model) :   3.5056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1483
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8034
 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):  4.35E-007 Pa (3.26E-009 mm Hg)
  Log Koa (Koawin est  ): 16.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9 
       Octanol/air (Koa) model:  3.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5932 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1220
      Log Koc:  3.086 

 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 = 1.849 (BCF = 70.6)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.019E+011  hours   (1.258E+010 days)
    Half-Life from Model Lake : 3.293E+012  hours   (1.372E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       7.6e-006        1.27         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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