ChemSpider 2D Image | 2-(1H-Benzotriazol-1-yl)-N-{2-[(3-methylbutyl)amino]-2-oxo-1-(2-thienyl)ethyl}-N-(tetrahydro-2-furanylmethyl)acetamide | C24H31N5O3S

2-(1H-Benzotriazol-1-yl)-N-{2-[(3-methylbutyl)amino]-2-oxo-1-(2-thienyl)ethyl}-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID565550

More details:






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

1H-1,2,3-Benzotriazole-1-acetamide, N-[2-[(3-methylbutyl)amino]-2-oxo-1-(2-thienyl)ethyl]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(3-methylbutyl)amino]-2-oxo-1-(2-thienyl)ethyl}-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(3-methylbutyl)amino]-2-oxo-1-(2-thienyl)ethyl}-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(3-méthylbutyl)amino]-2-oxo-1-(2-thiényl)éthyl}-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-[(2-Benzotriazol-1-yl-acetyl)-(tetrahydro-furan-2-ylmethyl)-amino]-N-(3-methyl-butyl)-2-thiophen-2-yl-acetamide

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

ASN 05297032 [DBID]
MLS000072889 [DBID]
SMR000004337 [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: 721.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.0±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.39
ACD/KOC (pH 5.5): 1155.49
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.40
ACD/KOC (pH 7.4): 1155.55
Polar Surface Area: 118 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 354.1±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.18E-012 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):  0.2743
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.951E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -15.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5969
   Biowin2 (Non-Linear Model)     :   0.1536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0443  (months      )
   Biowin4 (Primary Survey Model) :   3.5713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1630
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7335
 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):  1.57E-010 Pa (1.18E-012 mm Hg)
  Log Koa (Koawin est  ): 19.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+004 
       Octanol/air (Koa) model:  2.04E+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 =  83.7508 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 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    :  7.669E+005
      Log Koc:  5.885 

 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 = 2.556 (BCF = 359.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+014  hours   (1.057E+013 days)
    Half-Life from Model Lake : 2.768E+015  hours   (1.153E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       3.66e-005       3.06         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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