ChemSpider 2D Image | 2-(7-tert-Butyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide | C25H32N4O4S

2-(7-tert-Butyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID2695003

More details:






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

[1]Benzothieno[2,3-d]-1,2,3-triazine-3(4H)-acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,1-dimethylethyl)-5,6,7,8-tetrahydro-4-oxo- [ACD/Index Name]
2-(7-tert-Butyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[7-(2-methyl-2-propanyl)-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[7-(2-methyl-2-propanyl)-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-[7-(2-méthyl-2-propanyl)-4-oxo-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d][1,2,3]triazin-3(4H)-yl]acétamide [French] [ACD/IUPAC Name]
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
785837-41-4 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(tert-butyl)-4-oxo(5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]1,2,3-triazin-3-yl)]acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 132.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1570.03
ACD/KOC (pH 5.5): 6748.84
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1570.03
ACD/KOC (pH 7.4): 6748.84
Polar Surface Area: 121 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 368.6±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-016  (Modified Grain method)
    Subcooled liquid VP: 7.86E-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):  0.004774
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -10.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8615
   Biowin2 (Non-Linear Model)     :   0.8974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6708  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0034
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7845
 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):  1.05E-010 Pa (7.86E-013 mm Hg)
  Log Koa (Koawin est  ): 16.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+004 
       Octanol/air (Koa) model:  1.43E+004 
   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 = 199.7689 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  7.558E+004
      Log Koc:  4.878 

 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 = 4.056 (BCF = 1.137e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+009  hours   (8.457E+007 days)
    Half-Life from Model Lake : 2.214E+010  hours   (9.226E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00457         0.949        1000       
   Water     1.33            4.32e+003    1000       
   Soil      45.5            8.64e+003    1000       
   Sediment  53.1            3.89e+004    0          
     Persistence Time: 9.45e+003 hr




                    

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