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Search term: MF = 'C_{17}H_{15}BrOS'
ChemSpider 2D Image | 2-(((4-BROMOPHENYL)THIO)METHYL)-3,4-DIHYDRO-1(2H)-NAPHTHALENONE | C17H15BrOS

2-(((4-BROMOPHENYL)THIO)METHYL)-3,4-DIHYDRO-1(2H)-NAPHTHALENONE

  • Molecular FormulaC17H15BrOS
  • Average mass347.269 Da
  • Monoisotopic mass346.002686 Da
  • ChemSpider ID2647960

More details:

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

1(2H)-Naphthalenone, 2-[[(4-bromophenyl)thio]methyl]-3,4-dihydro- [ACD/Index Name]
2-(((4-BROMOPHENYL)THIO)METHYL)-3,4-DIHYDRO-1(2H)-NAPHTHALENONE
2-{[(4-Bromophényl)sulfanyl]méthyl}-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
2-{[(4-Bromophenyl)sulfanyl]methyl}-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
2-{[(4-Bromphenyl)sulfanyl]methyl}-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
MFCD03703555 [MDL number]
2-(((4-BROMOPHENYL)SULFANYL)METHYL)-3,4-DIHYDRO-1(2H)-NAPHTHALENONE
2-{[(4-bromophenyl)sulfanyl]methyl}-1,2,3,4-tetrahydronaphthalen-1-one
882073-35-0 [RN]
JS-2224

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 472.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.7±24.0 °C
    Index of Refraction: 1.667
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8829.38
    ACD/KOC (pH 5.5): 23232.02
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8829.38
    ACD/KOC (pH 7.4): 23232.02
    Polar Surface Area: 42 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 57.2±5.0 dyne/cm
    Molar Volume: 237.5±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  0.09282
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-009  atm-m3/mole
   Group Method:   1.20E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.259E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -6.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5334
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1984  (months      )
   Biowin4 (Primary Survey Model) :   3.1024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0552
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4956
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 12.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2625 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.574E+004
      Log Koc:  4.553 

 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 = 2.825 (BCF = 668)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.092E+005  hours   (3.788E+004 days)
    Half-Life from Model Lake : 9.919E+006  hours   (4.133E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00525         5.8          1000       
   Water     3.46            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 4.49e+003 hr

    Click to predict properties on the Chemicalize site


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