ChemSpider 2D Image | 5-(4-BROMOPHENYL)THIENO(2,3-D)PYRIMIDIN-4(3H)-ONE | C12H7BrN2OS

5-(4-BROMOPHENYL)THIENO(2,3-D)PYRIMIDIN-4(3H)-ONE

  • Molecular FormulaC12H7BrN2OS
  • Average mass307.166 Da
  • Monoisotopic mass305.946228 Da
  • ChemSpider ID635436

More details:

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

307512-24-9 [RN]
5-(4-BROMOPHENYL)THIENO(2,3-D)PYRIMIDIN-4(3H)-ONE
5-(4-Bromophenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5-(4-Bromophényl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
5-(4-Bromphenyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
MFCD00435057 [MDL number]
Thieno[2,3-d]pyrimidin-4(3H)-one, 5-(4-bromophenyl)- [ACD/Index Name]
[307512-24-9] [RN]
5-(4-bromophenyl)-1H,4H-thieno[2,3-d]pyrimidin-4-one
5-(4-bromophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
More...

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

CCRIS 4693 [DBID]
ZINC00137203 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 502.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.5±27.3 °C
    Index of Refraction: 1.773
    Molar Refractivity: 72.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.86
    ACD/KOC (pH 5.5): 998.87
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 103.27
    ACD/KOC (pH 7.4): 947.64
    Polar Surface Area: 70 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 63.6±7.0 dyne/cm
    Molar Volume: 174.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  14.61
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.403E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -9.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.4159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1453
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1695
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 12.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6230 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4876
      Log Koc:  3.688 

 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 = 1.899 (BCF = 79.25)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+008  hours   (7.044E+006 days)
    Half-Life from Model Lake : 1.844E+009  hours   (7.684E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0259          9.64         1000       
   Water     12.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.669           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement