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Search term: MF = 'C_{14}H_{11}BrN_{2}OS'
ChemSpider 2D Image | 3-(4-Bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one | C14H11BrN2OS

3-(4-Bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC14H11BrN2OS
  • Average mass335.219 Da
  • Monoisotopic mass333.977539 Da
  • ChemSpider ID664597

More details:

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

3-(4-Bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-(4-Bromophényl)-6-éthylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
3-(4-Bromphenyl)-6-ethylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-(4-bromophenyl)-6-ethyl- [ACD/Index Name]
3-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
312946-74-0 [RN]
AC1LFU7Y
AGN-PC-0JW0ND
CHEMBL1571570
HMS2313O08
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000534794 [DBID]
SMR000142250 [DBID]
ZINC00227551 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 488.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±31.5 °C
    Index of Refraction: 1.708
    Molar Refractivity: 82.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 356.88
    ACD/KOC (pH 5.5): 2337.21
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 356.88
    ACD/KOC (pH 7.4): 2337.21
    Polar Surface Area: 61 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 211.5±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-009  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  1.402
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -7.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7424
   Biowin2 (Non-Linear Model)     :   0.4599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1933  (months      )
   Biowin4 (Primary Survey Model) :   3.3475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0065
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3709
 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):  5.85E-005 Pa (4.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  0.236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5635 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2550
      Log Koc:  3.407 

 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 = 2.667 (BCF = 464.4)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+006  hours   (7.482E+004 days)
    Half-Life from Model Lake : 1.959E+007  hours   (8.162E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00905         10.9         1000       
   Water     8.09            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  5.9             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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