Found 491 results

Search term: MF = 'C_{13}H_{13}BrN_{4}OS'
ChemSpider 2D Image | 6-(4-Bromophenyl)-3-(2-methoxyethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine | C13H13BrN4OS

6-(4-Bromophenyl)-3-(2-methoxyethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

  • Molecular FormulaC13H13BrN4OS
  • Average mass353.237 Da
  • Monoisotopic mass351.999329 Da
  • ChemSpider ID7793523

More details:

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

6-(4-Bromophenyl)-3-(2-methoxyethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ACD/IUPAC Name]
6-(4-Bromophényl)-3-(2-méthoxyéthyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [French] [ACD/IUPAC Name]
6-(4-Bromphenyl)-3-(2-methoxyethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin [German] [ACD/IUPAC Name]
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 6-(4-bromophenyl)-3-(2-methoxyethyl)- [ACD/Index Name]
905802-10-0 [RN]

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

ZINC08400990 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 508.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.1±32.9 °C
    Index of Refraction: 1.720
    Molar Refractivity: 84.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.57
    ACD/KOC (pH 5.5): 1029.73
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.60
    ACD/KOC (pH 7.4): 1030.01
    Polar Surface Area: 78 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 214.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  8.883
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1763
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1990  (months      )
   Biowin4 (Primary Survey Model) :   3.1063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1238
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  1.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6397 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.604E+004
      Log Koc:  4.557 

 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 = 1.846 (BCF = 70.17)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+008  hours   (4.867E+006 days)
    Half-Life from Model Lake : 1.274E+009  hours   (5.31E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       8.05e-005       11.9         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement