ChemSpider 2D Image | N-(1-Naphthyl)-2-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl)acetamide | C21H18N4O2S

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

  • Molecular FormulaC21H18N4O2S
  • Average mass390.458 Da
  • Monoisotopic mass390.115051 Da
  • ChemSpider ID860166

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, 5,6,7,8-tetrahydro-N-1-naphthalenyl-4-oxo- [ACD/Index Name]
N-(1-Naphthyl)-2-(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-(1-Naphthyl)-2-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl)acetamide [ACD/IUPAC Name]
N-(1-Naphtyl)-2-(4-oxo-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d][1,2,3]triazin-3(4H)-yl)acétamide [French] [ACD/IUPAC Name]
685846-20-2 [RN]
AC1LKLA6
AGN-PC-0JZ33O
AKOS002253416
MCULE-5382597008
MolPort-000-671-434
More...

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

AP-906/42086995 [DBID]
ZINC00646329 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.774
    Molar Refractivity: 109.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 630.98
    ACD/KOC (pH 5.5): 3514.42
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 630.98
    ACD/KOC (pH 7.4): 3514.42
    Polar Surface Area: 102 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 65.6±7.0 dyne/cm
    Molar Volume: 261.9±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-015  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  0.2875
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.954E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -11.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8811
   Biowin2 (Non-Linear Model)     :   0.7875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1324  (months      )
   Biowin4 (Primary Survey Model) :   3.3528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2879
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8574
 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):  5.19E-010 Pa (3.89E-012 mm Hg)
  Log Koa (Koawin est  ): 16.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E+003 
       Octanol/air (Koa) model:  3.91E+003 
   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 = 164.1941 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 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    :  5.58E+004
      Log Koc:  4.747 

 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 = 2.984 (BCF = 964.8)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+010  hours   (5.09E+008 days)
    Half-Life from Model Lake : 1.333E+011  hours   (5.553E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0282          1.56         1000       
   Water     9.55            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  18.3            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement