Found 1874 results

Search term: MF = 'C_{15}H_{15}BrN_{2}O_{2}S'
ChemSpider 2D Image | 4(3H)-pyrimidinone, 2-[[2-(4-bromophenyl)-2-oxoethyl]thio]-6-propyl- | C15H15BrN2O2S

4(3H)-pyrimidinone, 2-[[2-(4-bromophenyl)-2-oxoethyl]thio]-6-propyl-

  • Molecular FormulaC15H15BrN2O2S
  • Average mass367.261 Da
  • Monoisotopic mass366.003754 Da
  • ChemSpider ID1001392

More details:

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

1-(4-bromophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]ethanone
2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-6-propylpyrimidin-4(3H)-one
4(3H)-pyrimidinone, 2-[[2-(4-bromophenyl)-2-oxoethyl]thio]-6-propyl-
ethanone, 1-(4-bromophenyl)-2-[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]-
1-(4-BROMOPHENYL)-2-(4-HYDROXY-6-PROPYLPYRIMIDIN-2-YL)SULFANYLETHANONE
1-(4-Bromo-phenyl)-2-(4-hydroxy-6-propyl-pyrimidin-2-ylsulfanyl)-ethanone
1-(4-bromophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)ethan-1-one
119730-28-8 [RN]
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-propyl-1H-pyrimidin-4-one

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

ZINC00945400 [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: 501.9±60.0 °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: 257.3±32.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 89.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.69
    ACD/KOC (pH 5.5): 1352.92
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 111.88
    ACD/KOC (pH 7.4): 908.07
    Polar Surface Area: 84 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 247.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-012  (Modified Grain method)
    Subcooled liquid VP: 9.43E-010 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):  15.95
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -13.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4692
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2291  (months      )
   Biowin4 (Primary Survey Model) :   3.1421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0918
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0127
 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):  1.26E-007 Pa (9.43E-010 mm Hg)
  Log Koa (Koawin est  ): 16.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.9 
       Octanol/air (Koa) model:  5.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9967 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.068E+004
      Log Koc:  4.487 

 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 = 0.700 (BCF = 5.013)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+012  hours   (5.049E+010 days)
    Half-Life from Model Lake : 1.322E+013  hours   (5.508E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       7.2e-006        2.5          1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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