ChemSpider 2D Image | 2-(1H-Benzotriazol-1-yl)-N-cyclopentyl-N-{2-oxo-1-phenyl-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}acetamide | C26H31N5O3

2-(1H-Benzotriazol-1-yl)-N-cyclopentyl-N-{2-oxo-1-phenyl-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}acetamide

  • Molecular FormulaC26H31N5O3
  • Average mass461.556 Da
  • Monoisotopic mass461.242676 Da
  • ChemSpider ID2442597

More details:

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

1H-1,2,3-Benzotriazole-1-acetamide, N-cyclopentyl-N-[2-oxo-1-phenyl-2-[[(tetrahydro-2-furanyl)methyl]amino]ethyl]- [ACD/Index Name]
2-(1H-Benzotriazol-1-yl)-N-cyclopentyl-N-{2-oxo-1-phenyl-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-cyclopentyl-N-{2-oxo-1-phenyl-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}acetamide [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-cyclopentyl-N-{2-oxo-1-phényl-2-[(tétrahydro-2-furanylméthyl)amino]éthyl}acétamide [French] [ACD/IUPAC Name]

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

ASN 04884829 [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: 739.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 400.8±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.61
ACD/KOC (pH 5.5): 950.95
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.61
ACD/KOC (pH 7.4): 951.00
Polar Surface Area: 89 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 344.9±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-016  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  0.2702
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  581.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -15.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7288
   Biowin2 (Non-Linear Model)     :   0.5515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   3.5878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0803
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8737
 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):  1.14E-010 Pa (8.52E-013 mm Hg)
  Log Koa (Koawin est  ): 20.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+004 
       Octanol/air (Koa) model:  2.95E+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 =  68.2421 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.881 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    :  3.53E+005
      Log Koc:  5.548 

 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 = 2.608 (BCF = 405.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+014  hours   (1.291E+013 days)
    Half-Life from Model Lake :  3.38E+015  hours   (1.408E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       4.17e-005       3.76         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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