ChemSpider 2D Image | Methyl 4-{3,5-dimethyl-4-[(3,4,5-trimethoxybenzoyl)amino]-1H-pyrazol-1-yl}butanoate | C20H27N3O6

Methyl 4-{3,5-dimethyl-4-[(3,4,5-trimethoxybenzoyl)amino]-1H-pyrazol-1-yl}butanoate

  • Molecular FormulaC20H27N3O6
  • Average mass405.445 Da
  • Monoisotopic mass405.189972 Da
  • ChemSpider ID4464249

More details:

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

1H-Pyrazole-1-butanoic acid, 3,5-dimethyl-4-[(3,4,5-trimethoxybenzoyl)amino]-, methyl ester [ACD/Index Name]
4-{3,5-Diméthyl-4-[(3,4,5-triméthoxybenzoyl)amino]-1H-pyrazol-1-yl}butanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-{3,5-dimethyl-4-[(3,4,5-trimethoxybenzoyl)amino]-1H-pyrazol-1-yl}butanoate [ACD/IUPAC Name]
Methyl-4-{3,5-dimethyl-4-[(3,4,5-trimethoxybenzoyl)amino]-1H-pyrazol-1-yl}butanoat [German] [ACD/IUPAC Name]
4-[3,5-Dimethyl-4-(3,4,5-trimethoxy-benzoylamino)-pyrazol-1-yl]-butyric acid methyl ester
methyl 4-(3,5-dimethyl-4-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}-1H-pyrazol-1-yl)butanoate
methyl 4-{3,5-dimethyl-4-[(3,4,5-trimethoxyphenyl)carbonylamino]pyrazolyl}butanoate

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

A4030/0171794 [DBID]
ZINC04771347 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.4±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 105.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.26
ACD/KOC (pH 5.5): 330.77
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.31
ACD/KOC (pH 7.4): 331.52
Polar Surface Area: 101 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 332.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  23.3
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -15.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4439
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0651  (months      )
   Biowin4 (Primary Survey Model) :   3.7915  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8112
   Biowin6 (MITI Non-Linear Model):   0.5846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2006
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 17.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  8.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3653 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.3
      Log Koc:  2.452 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.180 (BCF = 15.13)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.238E+013  hours   (2.599E+012 days)
    Half-Life from Model Lake : 6.805E+014  hours   (2.835E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.28e-007       2            1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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