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Search term: MF = 'C_{16}H_{21}ClN_{4}O'
ChemSpider 2D Image | N-Butyl-1-(4-chlorophenyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide | C16H21ClN4O

N-Butyl-1-(4-chlorophenyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC16H21ClN4O
  • Average mass320.817 Da
  • Monoisotopic mass320.140381 Da
  • ChemSpider ID17585438

More details:

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

1H-1,2,3-Triazole-4-carboxamide, N-butyl-1-(4-chlorophenyl)-5-propyl- [ACD/Index Name]
N-Butyl-1-(4-chlorophenyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N-Butyl-1-(4-chlorophényl)-5-propyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
N-Butyl-1-(4-chlorphenyl)-5-propyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(4-Chloro-phenyl)-5-propyl-1H-[1,2,3]triazole-4-carboxylic acid butylamide
N-butyl-1-(4-chlorophenyl)-5-propyltriazole-4-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 89.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.01
ACD/KOC (pH 5.5): 1397.70
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.69
ACD/KOC (pH 7.4): 1395.13
Polar Surface Area: 60 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 262.9±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-008 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):  0.9355
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.8249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0662
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0105
 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):  7.79E-006 Pa (5.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  1.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4932 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.369E+004
      Log Koc:  4.972 

 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 = 2.903 (BCF = 799.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.317E+010  hours   (2.632E+009 days)
    Half-Life from Model Lake : 6.892E+011  hours   (2.872E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       2.39e-006       15.6         1000       
   Water     9.47            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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