ChemSpider 2D Image | 9E349GQ7EU | C7H7Br

9E349GQ7EU

  • Molecular FormulaC7H7Br
  • Average mass171.035 Da
  • Monoisotopic mass169.973099 Da
  • ChemSpider ID13875258

More details:






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

106-38-7 [RN]
1-Brom-4-methylbenzol [German] [ACD/IUPAC Name]
1-Bromo-4-methylbenzene [ACD/IUPAC Name]
1-Bromo-4-méthylbenzène [French] [ACD/IUPAC Name]
203-391-8 [EINECS]
4-Bromotoluene
4-tolyl bromide
9E349GQ7EU
Benzene, 1-bromo-4-methyl- [ACD/Index Name]
p-Bromotoluene
More...

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

18510_FLUKA [DBID]
AI3-28596 [DBID]
B82200_ALDRICH [DBID]
CCRIS 5983 [DBID]
HSDB 6015 [DBID]
NCGC00090876-01 [DBID]
NSC 6531 [DBID]
NSC6531 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MAM LD50 1741 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A15843
      26-36/37 Alfa Aesar A15843
      H302-H315-H319-H335 Alfa Aesar A15843
      Harmful/Dangerous for the environment SynQuest 1700-9-04, 57023
      Harmful/Irritant/Light Sensitive SynQuest 1700-9-04
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15843
      R22,R38,R51/53 SynQuest 1700-9-04, 57023
      S23,S24/25,S28,S36/37/39,S45,S61 SynQuest 1700-9-04, 57023
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15843
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15843
  • Gas Chromatography
    • Retention Index (Kovats):

      1113 (estimated with error: 62) NIST Spectra mainlib_107649, replib_6704, replib_228549, replib_291335
      1096.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 106387; Active phase: Apiezon M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 648, 1993, 389-393.) NIST Spectra nist ri
      1094 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 106387; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Lee):

      170 (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: 106387; 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):

      1080.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 106387; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
    • Retention Index (Linear):

      1493 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 106387; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 183.8±9.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.549
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: 3.45
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 175.28
ACD/KOC (pH 5.5): 1405.01
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.28
ACD/KOC (pH 7.4): 1405.01
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 121.9±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) =  3.43
    Log Kow (Exper. database match) =  3.42
       Exper. Ref:  Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.663  (Modified Grain method)
    MP  (exp database):  28.5 deg C
    BP  (exp database):  184.3 deg C
    VP  (exp database):  1.15E+00 mm Hg at 25 deg C
    Subcooled liquid VP: 1.25 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):  72.99
       log Kow used: 3.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  110 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.43 mg/L
    Wat Sol (Exper. database match) =  110.00
       Exper. Ref:  WAKITA,K ET AL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-003  atm-m3/mole
   Group Method:   2.39E-003  atm-m3/mole
   Exper Database: 2.33E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (exp database)
  Log Kaw used:  -1.021  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6104
   Biowin2 (Non-Linear Model)     :   0.3727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.4695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  167 Pa (1.25 mm Hg)
  Log Koa (Koawin est  ): 4.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-008 
       Octanol/air (Koa) model:  6.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-007 
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  5.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6407 E-12 cm3/molecule-sec
      Half-Life =     6.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-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 = 1.933 (BCF = 85.78)
       log Kow used: 3.42 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00233 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.663  hours
    Half-Life from Model Lake :      127.8  hours   (5.325 days)

 Removal In Wastewater Treatment:
    Total removal:              52.61  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     8.67  percent
    Total to Air:               43.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.18            156          1000       
   Water     14.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.876           8.1e+003     0          
     Persistence Time: 577 hr




                    

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