ChemSpider 2D Image | 2-(1H-Benzotriazol-1-yl)-N-{1-(4-ethylphenyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}-N-(2-furylmethyl)acetamide | C28H33N5O3

2-(1H-Benzotriazol-1-yl)-N-{1-(4-ethylphenyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}-N-(2-furylmethyl)acetamide

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID2449991

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]-1-(4-ethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)- [ACD/Index Name]
2-(1H-Benzotriazol-1-yl)-N-{1-(4-ethylphenyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{1-(4-ethylphenyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{1-(4-éthylphényl)-2-[(2-méthyl-2-butanyl)amino]-2-oxoéthyl}-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
2-[(2-Benzotriazol-1-yl-acetyl)-furan-2-ylmethyl-amino]-N-(1,1-dimethyl-propyl)-2-(4-ethyl-phenyl)-acetamide

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

ASN 05297542 [DBID]
MLS000120919 [DBID]
SMR000118395 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 719.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.2±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 141.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 740.96
ACD/KOC (pH 5.5): 3942.71
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 741.00
ACD/KOC (pH 7.4): 3942.91
Polar Surface Area: 93 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 407.4±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-016  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  0.006931
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.063E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -13.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8064
   Biowin2 (Non-Linear Model)     :   0.5796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7262  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3479
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0460
 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):  7.75E-011 Pa (5.81E-013 mm Hg)
  Log Koa (Koawin est  ): 19.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+004 
       Octanol/air (Koa) model:  7.66E+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 = 141.2141 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.78E+007
      Log Koc:  7.831 

 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 = 3.893 (BCF = 7807)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.808E+012  hours   (7.534E+010 days)
    Half-Life from Model Lake : 1.973E+013  hours   (8.219E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00199         1.82         1000       
   Water     1.33            4.32e+003    1000       
   Soil      58.6            8.64e+003    1000       
   Sediment  40.1            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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