ChemSpider 2D Image | 2-(1H-Benzotriazol-1-yl)-N-{1-(4-ethoxyphenyl)-2-[(2-methoxyethyl)amino]-2-oxoethyl}-N-(tetrahydro-2-furanylmethyl)acetamide | C26H33N5O5

2-(1H-Benzotriazol-1-yl)-N-{1-(4-ethoxyphenyl)-2-[(2-methoxyethyl)amino]-2-oxoethyl}-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC26H33N5O5
  • Average mass495.571 Da
  • Monoisotopic mass495.248169 Da
  • ChemSpider ID2463257

More details:

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

1H-1,2,3-Benzotriazole-1-acetamide, N-[1-(4-ethoxyphenyl)-2-[(2-methoxyethyl)amino]-2-oxoethyl]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(1H-Benzotriazol-1-yl)-N-{1-(4-ethoxyphenyl)-2-[(2-methoxyethyl)amino]-2-oxoethyl}-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{1-(4-ethoxyphenyl)-2-[(2-methoxyethyl)amino]-2-oxoethyl}-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{1-(4-éthoxyphényl)-2-[(2-méthoxyéthyl)amino]-2-oxoéthyl}-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]

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

ASN 05587045 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 409.0±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.89
ACD/KOC (pH 5.5): 405.50
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.89
ACD/KOC (pH 7.4): 405.52
Polar Surface Area: 108 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 384.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-016  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  3.017
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4590.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -18.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3691
   Biowin2 (Non-Linear Model)     :   0.0371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9201  (months      )
   Biowin4 (Primary Survey Model) :   3.6012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0647
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7163
 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):  3.32E-011 Pa (2.49E-013 mm Hg)
  Log Koa (Koawin est  ): 21.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+004 
       Octanol/air (Koa) model:  1.07E+009 
   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 = 105.5883 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.216 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    :  6.536E+004
      Log Koc:  4.815 

 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 = 1.467 (BCF = 29.33)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.6E+017  hours   (1.5E+016 days)
    Half-Life from Model Lake : 3.928E+018  hours   (1.637E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.57e-007       2.43         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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