ChemSpider 2D Image | N-(5-Amino-1H-1,2,4-triazol-3-yl)-4-chloro-Nalpha-(phenylacetyl)phenylalaninamide | C19H19ClN6O2

N-(5-Amino-1H-1,2,4-triazol-3-yl)-4-chloro-Nα-(phenylacetyl)phenylalaninamide

  • Molecular FormulaC19H19ClN6O2
  • Average mass398.846 Da
  • Monoisotopic mass398.125793 Da
  • ChemSpider ID4407219

More details:

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

Benzenepropanamide, N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-α-[(2-phenylacetyl)amino]- [ACD/Index Name]
N-(5-Amino-1H-1,2,4-triazol-3-yl)-4-chlor-Nα-(phenylacetyl)phenylalaninamid [German] [ACD/IUPAC Name]
N-(5-Amino-1H-1,2,4-triazol-3-yl)-4-chloro-Nα-(2-phénylacétyl)phénylalaninamide [French] [ACD/IUPAC Name]
N-(5-Amino-1H-1,2,4-triazol-3-yl)-4-chloro-Nα-(phenylacetyl)phenylalaninamide [ACD/IUPAC Name]
N-(5-amino(1H-1,2,4-triazol-3-yl))-3-(4-chlorophenyl)-2-(2-phenylacetylamino)propanamide
N-(5-Amino-1H-[1,2,4]triazol-3-yl)-3-(4-chloro-phenyl)-2-phenylacetylamino-propionamide
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-N-(phenylacetyl)phenylalaninamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.13
ACD/KOC (pH 5.5): 442.84
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.53
ACD/KOC (pH 7.4): 447.81
Polar Surface Area: 126 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 278.8±3.0 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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-013 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):  164.2
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1049.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.551E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -17.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7992
   Biowin2 (Non-Linear Model)     :   0.8530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4608
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0299
 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):  1.6E-011 Pa (1.2E-013 mm Hg)
  Log Koa (Koawin est  ): 19.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+005 
       Octanol/air (Koa) model:  4.54E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7968 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.876E+005
      Log Koc:  5.273 

 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 = 0.452 (BCF = 2.832)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+016  hours   (1.166E+015 days)
    Half-Life from Model Lake : 3.052E+017  hours   (1.272E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       4.88e-006       10.8         1000       
   Water     37.3            4.32e+003    1000       
   Soil      62.6            8.64e+003    1000       
   Sediment  0.0976          3.89e+004    0          
     Persistence Time: 2.07e+003 hr

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