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ChemSpider 2D Image | 4-Bromochlorobenzene | C6H4BrCl

4-Bromochlorobenzene

  • Molecular FormulaC6H4BrCl
  • Average mass191.453 Da
  • Monoisotopic mass189.918488 Da
  • ChemSpider ID7518

More details:






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

1-Chloro-4-bromobenzene
106-39-8 [RN]
1-Brom-4-chlorbenzol [German] [ACD/IUPAC Name]
1-Bromo-4-chlorobenzene [ACD/IUPAC Name]
1-Bromo-4-chlorobenzène [French] [ACD/IUPAC Name]
203-392-3 [EINECS]
4-Bromochlorobenzene
Benzene, 1-bromo-4-chloro- [ACD/Index Name]
P-BROMOCHLOROBENZENE
[106-39-8]
More...

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

CY9006000 [DBID]
LXY3B1SO4F [DBID]
MFCD00000600 [DBID]
16660_FLUKA [DBID]
442403_SUPELCO [DBID]
AI3-15313 [DBID]
B60428_ALDRICH [DBID]
NSC 17587 [DBID]
NSC17587 [DBID]
UNII:LXY3B1SO4F [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A12160
      26-36/37 Alfa Aesar A12160
      6.1 Alfa Aesar A12160
      Danger Alfa Aesar A12160
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12160
      H301-H315-H319-H335 Alfa Aesar A12160
      Irritant/Light Sensitive/Hygroscopic/Store under Argon SynQuest 1600-D-X2, 62249
      P280h-P305+P351+P338-P309-P310 Alfa Aesar A12160
      R36/37/38 SynQuest 1600-D-X2, 62249
      S3/7,S6,S22,S24/25,S26,S36/37/39,S45 SynQuest 1600-D-X2, 62249
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12160
      Xi,Xn Abblis Chemicals AB1002812
  • Gas Chromatography
    • Retention Index (Kovats):

      1180 (estimated with error: 89) NIST Spectra mainlib_228478, replib_107465, replib_8260, replib_22347
    • Retention Index (Lee):

      188 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 106398; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1093.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 106398; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1086.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; Description: 40C(3min) => 20C/min =>80C =>2C/min=>240C(45min); CAS no: 106398; Active phase: CP Sil 2; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 45, 1997, 414-427.) NIST Spectra nist ri
      1106.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 106398; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 192.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 78.4±9.9 °C
Index of Refraction: 1.575
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.77
ACD/KOC (pH 5.5): 2013.47
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.77
ACD/KOC (pH 7.4): 2013.47
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 117.6±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) =  3.53
    Log Kow (Exper. database match) =  3.54
       Exper. Ref:  Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.159  (Modified Grain method)
    MP  (exp database):  68 deg C
    BP  (exp database):  196 deg C
    VP  (exp database):  2.58E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.687 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.83
       log Kow used: 3.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  44.9 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.23 mg/L
    Wat Sol (Exper. database match) =  44.90
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-003  atm-m3/mole
   Group Method:   1.90E-003  atm-m3/mole
   Exper Database: 1.45E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.740E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (exp database)
  Log Kaw used:  -1.227  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3636
   Biowin2 (Non-Linear Model)     :   0.0322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.2248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  91.6 Pa (0.687 mm Hg)
  Log Koa (Koawin est  ): 4.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  1.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  1.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3931 E-12 cm3/molecule-sec
      Half-Life =    27.207 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 2.026 (BCF = 106.1)
       log Kow used: 3.54 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00145 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.971  hours
    Half-Life from Model Lake :      137.5  hours   (5.73 days)

 Removal In Wastewater Treatment:
    Total removal:              44.34  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    11.50  percent
    Total to Air:               32.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.52            653          1000       
   Water     11.8            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.938           8.1e+003     0          
     Persistence Time: 741 hr




                    

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