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Search term: MF = 'C_{20}H_{21}FN_{4}O_{4}'
ChemSpider 2D Image | 1-(4-Fluorophenyl)-5-methyl-N-(2,4,5-trimethoxybenzyl)-1H-1,2,4-triazole-3-carboxamide | C20H21FN4O4

1-(4-Fluorophenyl)-5-methyl-N-(2,4,5-trimethoxybenzyl)-1H-1,2,4-triazole-3-carboxamide

  • Molecular FormulaC20H21FN4O4
  • Average mass400.404 Da
  • Monoisotopic mass400.154694 Da
  • ChemSpider ID7796878

More details:

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

1-(4-Fluorophenyl)-5-methyl-N-(2,4,5-trimethoxybenzyl)-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
1-(4-Fluorophényl)-5-méthyl-N-(2,4,5-triméthoxybenzyl)-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-5-methyl-N-(2,4,5-trimethoxybenzyl)-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxamide, 1-(4-fluorophenyl)-5-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]

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

ZINC08404436 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.93
ACD/KOC (pH 5.5): 396.06
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 22.76
ACD/KOC (pH 7.4): 301.16
Polar Surface Area: 88 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 309.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-012  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  7.753
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -17.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4075
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6040  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2869
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3881
 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):  9.12E-008 Pa (6.84E-010 mm Hg)
  Log Koa (Koawin est  ): 20.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.9 
       Octanol/air (Koa) model:  6.1E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9542 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 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    :  2.728E+005
      Log Koc:  5.436 

 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 = 1.639 (BCF = 43.54)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+016  hours   (4.52E+014 days)
    Half-Life from Model Lake : 1.183E+017  hours   (4.931E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       4.68e-010       1.21         1000       
   Water     6.59            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.206           3.89e+004    0          
     Persistence Time: 6.61e+003 hr

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