Found 286 results

Search term: MF = 'C_{15}H_{11}N_{3}OS_{2}'
ChemSpider 2D Image | 2-Methyl-7-phenyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one | C15H11N3OS2

2-Methyl-7-phenyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one

  • Molecular FormulaC15H11N3OS2
  • Average mass313.397 Da
  • Monoisotopic mass313.034363 Da
  • ChemSpider ID2094960

More details:

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

2-Methyl-7-phenyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-on [German] [ACD/IUPAC Name]
2-Methyl-7-phenyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one [ACD/IUPAC Name]
2-Méthyl-7-phényl-3H,9H-thiéno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one [French] [ACD/IUPAC Name]
3H,9H-Thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one, 2-methyl-7-phenyl- [ACD/Index Name]

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

ZINC00160169 [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: 527.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.7±30.7 °C
Index of Refraction: 1.799
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 113.05
ACD/KOC (pH 5.5): 1026.45
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 113.05
ACD/KOC (pH 7.4): 1026.45
Polar Surface Area: 99 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 205.7±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-010  (Modified Grain method)
    Subcooled liquid VP: 6.23E-008 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):  8.459
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.676E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.5885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1528
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3040
 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):  8.31E-006 Pa (6.23E-008 mm Hg)
  Log Koa (Koawin est  ): 12.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  2.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8612 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.041E+004
      Log Koc:  4.905 

 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 = 2.080 (BCF = 120.2)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.966E+007  hours   (4.153E+006 days)
    Half-Life from Model Lake : 1.087E+009  hours   (4.53E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.00153         1.9          1000       
   Water     11.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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