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ChemSpider 2D Image | CHEMBRDG-BB 5281112 | C13H10BrNOS

CHEMBRDG-BB 5281112

  • Molecular FormulaC13H10BrNOS
  • Average mass308.194 Da
  • Monoisotopic mass306.966644 Da
  • ChemSpider ID669792

More details:

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

1-(4-Bromophenyl)-2-(2-pyridinylsulfanyl)ethanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2-(2-pyridinylsulfanyl)éthanone [French] [ACD/IUPAC Name]
1-(4-bromophenyl)-2-(pyridin-2-ylthio)ethanone
1-(4-Bromphenyl)-2-(2-pyridinylsulfanyl)ethanon [German] [ACD/IUPAC Name]
5898-19-1 [RN]
CHEMBRDG-BB 5281112
Ethanone, 1-(4-bromophenyl)-2-(2-pyridinylthio)- [ACD/Index Name]
1-(4-bromophenyl)-2-(2-pyridinylthio)ethanone
1-(4-bromophenyl)-2-(2-pyridylthio)ethan-1-one
1-(4-bromophenyl)-2-(pyridin-2-ylsulfanyl)ethan-1-one
More...

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

CBDivE_015547 [DBID]
ZINC00241922 [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: 450.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.4±25.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 74.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 222.93
    ACD/KOC (pH 5.5): 1668.61
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.05
    ACD/KOC (pH 7.4): 1669.53
    Polar Surface Area: 55 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 200.2±5.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.82E-005 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):  9.423
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  676.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.777E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -7.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3427
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1455  (months      )
   Biowin4 (Primary Survey Model) :   3.2086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1614
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3478
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 11.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.0551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9682 E-12 cm3/molecule-sec
      Half-Life =     1.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5815
      Log Koc:  3.765 

 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 = 1.225 (BCF = 16.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.424E+006  hours   (1.01E+005 days)
    Half-Life from Model Lake : 2.645E+007  hours   (1.102E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00213         28.6         1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.979           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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