ChemSpider 2D Image | 2-(1H-Benzotriazol-1-yl)-N-{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(3-thienyl)ethyl}-N-(2-phenylethyl)acetamide | C26H29N5O2S

2-(1H-Benzotriazol-1-yl)-N-{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(3-thienyl)ethyl}-N-(2-phenylethyl)acetamide

  • Molecular FormulaC26H29N5O2S
  • Average mass475.606 Da
  • Monoisotopic mass475.204193 Da
  • ChemSpider ID2449092

More details:

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

1H-1,2,3-Benzotriazole-1-acetamide, N-[2-[(1,1-dimethylethyl)amino]-2-oxo-1-(3-thienyl)ethyl]-N-(2-phenylethyl)- [ACD/Index Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(3-thienyl)ethyl}-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(3-thienyl)ethyl}-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-yl)-N-{2-[(2-méthyl-2-propanyl)amino]-2-oxo-1-(3-thiényl)éthyl}-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2-[(2-Benzotriazol-1-yl-acetyl)-phenethyl-amino]-N-tert-butyl-2-thiophen-3-yl-acetamide

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

ASN 05294516 [DBID]
MLS000556788 [DBID]
SMR000173042 [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: 732.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 396.9±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 138.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 673.31
ACD/KOC (pH 5.5): 3681.55
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 673.34
ACD/KOC (pH 7.4): 3681.74
Polar Surface Area: 108 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 384.2±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-016  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  0.02626
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -13.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7747  (months      )
   Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2487
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8363
 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):  6.57E-011 Pa (4.93E-013 mm Hg)
  Log Koa (Koawin est  ): 19.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E+004 
       Octanol/air (Koa) model:  5.42E+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 =  61.9815 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 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    :  2.012E+007
      Log Koc:  7.304 

 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 = 3.440 (BCF = 2753)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.8E+012  hours   (2E+011 days)
    Half-Life from Model Lake : 5.237E+013  hours   (2.182E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00337         4.14         1000       
   Water     4.64            1.44e+003    1000       
   Soil      63.9            2.88e+003    1000       
   Sediment  31.4            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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