ChemSpider 2D Image | 6-bromo-1-methanesulfonyl-1,2,3,4-tetrahydroquinoline | C10H12BrNO2S

6-bromo-1-methanesulfonyl-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC10H12BrNO2S
  • Average mass290.177 Da
  • Monoisotopic mass288.977203 Da
  • ChemSpider ID1243900

More details:

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

6-Brom-1-(methylsulfonyl)-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
6-Bromo-1-(méthylsulfonyl)-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
6-Bromo-1-(methylsulfonyl)-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
6-bromo-1-methanesulfonyl-1,2,3,4-tetrahydroquinoline
727673-73-6 [RN]
Quinoline, 6-bromo-1,2,3,4-tetrahydro-1-(methylsulfonyl)- [ACD/Index Name]
6-bromo-1-methylsulfonyl-3,4-dihydro-2H-quinoline
MFCD05860659 [MDL number]
quinoline, 6-bromo-1,2,3,4-tetrahydro-1-(methylsulfonyl)

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

A3764/0159668 [DBID]
ZINC01431437 [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: 408.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.7±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 63.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.74
    ACD/KOC (pH 5.5): 681.14
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.74
    ACD/KOC (pH 7.4): 681.14
    Polar Surface Area: 46 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 176.0±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  141.9
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6226.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.633E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -3.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5632
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0238
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5350
 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):  0.00645 Pa (4.84E-005 mm Hg)
  Log Koa (Koawin est  ): 6.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000465 
       Octanol/air (Koa) model:  5.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  4.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6832 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.314 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.5
      Log Koc:  2.971 

 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 = 1.098 (BCF = 12.53)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      385.3  hours   (16.06 days)
    Half-Life from Model Lake :       4346  hours   (181.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.131           2.35         1000       
   Water     25.3            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 881 hr

    Click to predict properties on the Chemicalize site


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