ChemSpider 2D Image | 2-(1H-Benzotriazol-1-yl)-N-(4-fluorobenzyl)-N-{2-[(2-methyl-2-butanyl)amino]-2-oxo-1-phenylethyl}acetamide | C28H30FN5O2

2-(1H-Benzotriazol-1-yl)-N-(4-fluorobenzyl)-N-{2-[(2-methyl-2-butanyl)amino]-2-oxo-1-phenylethyl}acetamide

  • Molecular FormulaC28H30FN5O2
  • Average mass487.569 Da
  • Monoisotopic mass487.238342 Da
  • ChemSpider ID2447463

More details:

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

1H-1,2,3-Benzotriazole-1-acetamide, N-[2-[(1,1-dimethylpropyl)amino]-2-oxo-1-phenylethyl]-N-[(4-fluorophenyl)methyl]- [ACD/Index Name]
2-(1H-Benzotriazol-1-yl)-N-(4-fluorbenzyl)-N-{2-[(2-methyl-2-butanyl)amino]-2-oxo-1-phenylethyl}acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-(4-fluorobenzyl)-N-{2-[(2-methyl-2-butanyl)amino]-2-oxo-1-phenylethyl}acetamide [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-(4-fluorobenzyl)-N-{2-[(2-méthyl-2-butanyl)amino]-2-oxo-1-phényléthyl}acétamide [French] [ACD/IUPAC Name]

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

ASN 05255327 [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: 719.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 388.8±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 140.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1185.55
ACD/KOC (pH 5.5): 5519.55
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1185.61
ACD/KOC (pH 7.4): 5519.84
Polar Surface Area: 80 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 404.7±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-016  (Modified Grain method)
    Subcooled liquid VP: 8.25E-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):  0.01043
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.167E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -13.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0699
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2587
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8173
 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):  1.1E-010 Pa (8.25E-013 mm Hg)
  Log Koa (Koawin est  ): 19.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E+004 
       Octanol/air (Koa) model:  6.05E+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 =  41.2476 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.112 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    :  6.472E+007
      Log Koc:  7.811 

 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 = 3.733 (BCF = 5402)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+012  hours   (9.434E+010 days)
    Half-Life from Model Lake :  2.47E+013  hours   (1.029E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00142         6.22         1000       
   Water     1.54            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  34              3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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