ChemSpider 2D Image | 2-(1H-Benzotriazol-1-yl)-N-{2-[(2-methyl-2-butanyl)amino]-2-oxo-1-(3-pyridinyl)ethyl}-N-(2-methylphenyl)acetamide | C27H30N6O2

2-(1H-Benzotriazol-1-yl)-N-{2-[(2-methyl-2-butanyl)amino]-2-oxo-1-(3-pyridinyl)ethyl}-N-(2-methylphenyl)acetamide

  • Molecular FormulaC27H30N6O2
  • Average mass470.566 Da
  • Monoisotopic mass470.243011 Da
  • ChemSpider ID2447101

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-(3-pyridinyl)ethyl]-N-(2-methylphenyl)- [ACD/Index Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(2-methyl-2-butanyl)amino]-2-oxo-1-(3-pyridinyl)ethyl}-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(2-methyl-2-butanyl)amino]-2-oxo-1-(3-pyridinyl)ethyl}-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(2-méthyl-2-butanyl)amino]-2-oxo-1-(3-pyridinyl)éthyl}-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]

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

ASN 05254181 [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: 728.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 394.2±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 138.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.19
ACD/KOC (pH 5.5): 1224.73
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.46
ACD/KOC (pH 7.4): 1235.46
Polar Surface Area: 93 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 389.6±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-016  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  2.502
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  699.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -15.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.2544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5497  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1701
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6634
 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):  6.69E-011 Pa (5.02E-013 mm Hg)
  Log Koa (Koawin est  ): 19.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E+004 
       Octanol/air (Koa) model:  1.22E+007 
   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 =  31.0514 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.134 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    :  8.134E+006
      Log Koc:  6.910 

 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 = 2.857 (BCF = 718.7)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.196E+013  hours   (2.581E+012 days)
    Half-Life from Model Lake : 6.759E+014  hours   (2.816E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000126        8.27         1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  6.99            3.89e+004    0          
     Persistence Time: 8.73e+003 hr

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