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ChemSpider 2D Image | 6-Bromo-4-chloroquinoline | C9H5BrClN

6-Bromo-4-chloroquinoline

  • Molecular FormulaC9H5BrClN
  • Average mass242.500 Da
  • Monoisotopic mass240.929382 Da
  • ChemSpider ID4313337

More details:






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

6-Brom-4-chlorchinolin [German] [ACD/IUPAC Name]
6-Bromo-4-chloroquinoléine [French] [ACD/IUPAC Name]
6-Bromo-4-chloroquinoline [ACD/IUPAC Name]
quinoline, 6-bromo-4-chloro- [ACD/Index Name]
[65340-70-7]
38267-96-8 [RN]
4-Chloro-6-bromoquinoline
52913-11-8 [RN]
6 - Bromo - 4 - chloroquinoline
6- Bromo-4-chloroquinoline
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-00838]
    • Safety:

      20/21/36/37/39 Novochemy [NC-00838]
      26-37 Alfa Aesar H54902
      26-37-60 Alfa Aesar H54902
      36/37/38 Alfa Aesar H54902
      36/37/38 Novochemy [NC-00838]
      GHS07; GHS09 Novochemy [NC-00838]
      H304; H332 Novochemy [NC-00838]
      H315-H319-H335 Alfa Aesar H54902
      Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon SynQuest 3H32-D-W8, 68402
      IRRITANT Matrix Scientific 057524
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H54902
      P301+P310; P337+P313 Novochemy [NC-00838]
      R 36/37/38 S 26-36/37 Ubichem [UX00000026]
      R52/53 Novochemy [NC-00838]
      Warning Alfa Aesar H54902
      Warning Novochemy [NC-00838]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H54902

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 314.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 144.1±22.3 °C
Index of Refraction: 1.680
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.81
ACD/KOC (pH 5.5): 2076.85
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.36
ACD/KOC (pH 7.4): 2080.59
Polar Surface Area: 13 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 144.9±3.0 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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000287  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  18.84
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-007  atm-m3/mole
   Group Method:   5.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.861E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -5.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3393
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2047
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 8.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  0.000142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.0112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2330 E-12 cm3/molecule-sec
      Half-Life =     4.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 2.131 (BCF = 135.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1665  hours   (69.39 days)
    Half-Life from Model Lake :  1.83E+004  hours   (762.4 days)

 Removal In Wastewater Treatment:
    Total removal:              17.84  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            115          1000       
   Water     15.7            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.74            8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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