ChemSpider 2D Image | 2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine | C17H16N4S

2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine

  • Molecular FormulaC17H16N4S
  • Average mass308.401 Da
  • Monoisotopic mass308.109558 Da
  • ChemSpider ID722596

More details:






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

2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin [German] [ACD/IUPAC Name]
2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine [ACD/IUPAC Name]
2-Éthyl-9-méthyl-4-phényl-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépine [French] [ACD/IUPAC Name]
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 2-ethyl-9-methyl-4-phenyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.7±32.9 °C
Index of Refraction: 1.725
Molar Refractivity: 91.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.74
ACD/KOC (pH 5.5): 602.35
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.85
ACD/KOC (pH 7.4): 603.70
Polar Surface Area: 71 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 229.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 8.18E-007 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):  0.4446
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -6.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.7322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1225
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0709
 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):  0.000109 Pa (8.18E-007 mm Hg)
  Log Koa (Koawin est  ): 11.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.6320 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 Hrs
   Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.367E+006
      Log Koc:  6.136 

 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 = 3.260 (BCF = 1820)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+005  hours   (6310 days)
    Half-Life from Model Lake : 1.652E+006  hours   (6.884E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0264          1.25         1000       
   Water     9.51            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  29.4            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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