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Search term: MF = 'C_{14}H_{11}BrN_{2}OS'
ChemSpider 2D Image | 5-(4-Bromophenyl)-3,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one | C14H11BrN2OS

5-(4-Bromophenyl)-3,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC14H11BrN2OS
  • Average mass335.219 Da
  • Monoisotopic mass333.977539 Da
  • ChemSpider ID641017

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

5-(4-Bromophenyl)-3,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5-(4-Bromophényl)-3,6-diméthylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
5-(4-Bromphenyl)-3,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 5-(4-bromophenyl)-3,6-dimethyl- [ACD/Index Name]
5-(4-bromophenyl)-3,6-dimethyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
5-(4-bromophenyl)-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
685846-36-0 [RN]
AC1LEC5M
AGN-PC-0JVMSE
AKOS002253296
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00148875 [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: 453.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.1±31.5 °C
    Index of Refraction: 1.710
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 269.67
    ACD/KOC (pH 5.5): 1912.50
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 269.67
    ACD/KOC (pH 7.4): 1912.50
    Polar Surface Area: 61 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 210.6±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  3.941
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.071
      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)    :   0.0955
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5254
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  2.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6058 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.001E+004
      Log Koc:  4.001 

 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 = 2.262 (BCF = 182.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.292E+007  hours   (3.038E+006 days)
    Half-Life from Model Lake : 7.955E+008  hours   (3.315E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000477        7.64         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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