ChemSpider 2D Image | 2-[(7S)-7-Methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]-N-(1-naphthyl)acetamide | C22H20N4O2S

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

  • Molecular FormulaC22H20N4O2S
  • Average mass404.485 Da
  • Monoisotopic mass404.130707 Da
  • ChemSpider ID860177

  • defined stereocentres - 1 of 1 defined stereocentres

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-7-methyl-N-1-naphthalenyl-4-oxo-, (7S)- [ACD/Index Name]
2-[(7S)-7-Methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]-N-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
2-[(7S)-7-Methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]-N-(1-naphthyl)acetamide [ACD/IUPAC Name]
2-[(7S)-7-Méthyl-4-oxo-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d][1,2,3]triazin-3(4H)-yl]-N-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]

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

ZINC00646340 [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: 1.757
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1561.03
ACD/KOC (pH 5.5): 6721.11
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1561.03
ACD/KOC (pH 7.4): 6721.12
Polar Surface Area: 102 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 277.1±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-015  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.09584
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7651
   Biowin2 (Non-Linear Model)     :   0.4891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1856
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7740
 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):  4.24E-010 Pa (3.18E-012 mm Hg)
  Log Koa (Koawin est  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+003 
       Octanol/air (Koa) model:  58.9 
   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 = 277.0679 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.795 Min
   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    :  1.471E+005
      Log Koc:  5.168 

 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 = 3.336 (BCF = 2169)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.653E+007  hours   (2.772E+006 days)
    Half-Life from Model Lake : 7.257E+008  hours   (3.024E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0209          0.738        1000       
   Water     9.45            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  36              8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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