ChemSpider 2D Image | 11-Methyl-10,11,12,13-tetrahydro-14H-[1]benzothieno[2',3':4,5]pyrimido[2,1-a][1,2,4]triazolo[4,3-c]phthalazin-14-one | C19H15N5OS

11-Methyl-10,11,12,13-tetrahydro-14H-[1]benzothieno[2',3':4,5]pyrimido[2,1-a][1,2,4]triazolo[4,3-c]phthalazin-14-one

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID2201698

More details:






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

11-Méthyl-10,11,12,13-tétrahydro-14H-[1]benzothiéno[2',3':4,5]pyrimido[2,1-a][1,2,4]triazolo[4,3-c]phtalazin-14-one [French] [ACD/IUPAC Name]
11-Methyl-10,11,12,13-tetrahydro-14H-[1]benzothieno[2',3':4,5]pyrimido[2,1-a][1,2,4]triazolo[4,3-c]phthalazin-14-on [German] [ACD/IUPAC Name]
11-Methyl-10,11,12,13-tetrahydro-14H-[1]benzothieno[2',3':4,5]pyrimido[2,1-a][1,2,4]triazolo[4,3-c]phthalazin-14-one [ACD/IUPAC Name]
14H-[1]Benzothieno[2',3':4,5]pyrimido[2,1-a][1,2,4]triazolo[4,3-c]phthalazin-14-one, 10,11,12,13-tetrahydro-11-methyl- [ACD/Index Name]
11-methyl-10,11,12,13,15,16-hexahydrobenzo[b]thiopheno[2,3-d]1,2,4-triazolo[4',3'-3,4]phthalazino[2,1-a]pyrimidin-14-one
11-methyl-12,13-dihydro-10H-benzo[4',5']thieno[2',3':4,5]pyrimido[2,1-a][1,2,4]triazolo[4,3-c]phthalazin-14(11H)-one
379243-64-8 [RN]
AC1MFZUD
AGN-PC-0JZT8Y
AKOS001053411
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40932854 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 751.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 408.2±35.7 °C
Index of Refraction: 1.911
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.61
ACD/KOC (pH 5.5): 2164.59
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.62
ACD/KOC (pH 7.4): 2164.67
Polar Surface Area: 92 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 77.3±7.0 dyne/cm
Molar Volume: 213.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  1.253
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -10.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5755
   Biowin2 (Non-Linear Model)     :   0.1068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2500
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0412
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 13.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  8.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8854 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+006
      Log Koc:  6.274 

 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 = 1.568 (BCF = 36.95)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.868E+009  hours   (7.781E+007 days)
    Half-Life from Model Lake : 2.037E+010  hours   (8.489E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00544         1.31         1000       
   Water     13.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.278           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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