ChemSpider 2D Image | 2,4-bis(chloromethyl)toluene | C9H10Cl2

2,4-bis(chloromethyl)toluene

  • Molecular FormulaC9H10Cl2
  • Average mass189.082 Da
  • Monoisotopic mass188.015961 Da
  • ChemSpider ID68455

More details:

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

2,4-Bis(chlormethyl)-1-methylbenzol [German] [ACD/IUPAC Name]
2,4-Bis(chloromethyl)-1-methylbenzene [ACD/IUPAC Name]
2,4-Bis(chlorométhyl)-1-méthylbenzène [French] [ACD/IUPAC Name]
2,4-bis(chloromethyl)toluene
220-356-2 [EINECS]
2735-05-9 [RN]
Benzene, 2,4-bis(chloromethyl)-1-methyl- [ACD/Index Name]
1-Methyl-2,4-bis(chloromethyl)benzene
2 4-BIS(CHLOROMETHYL)TOLUENE
2,4-Di[chloromethyl]toluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1470 (estimated with error: 72) NIST Spectra mainlib_254396

    • Retention Index (Normal Alkane):

      1463 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; CAS no: 2735059; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Makarov, A.A., Identification of Alkylarene Chloromethylation Products Using Gas-Chromatographic Retention Indices, Russian Journal of General Chemistry, 77(4), 2007, 611-619, In original 653-662.) NIST Spectra nist ri
      1399 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 2735059; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 273.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 130.7±17.9 °C
Index of Refraction: 1.541
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.15
ACD/KOC (pH 5.5): 1528.33
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.15
ACD/KOC (pH 7.4): 1528.33
Polar Surface Area: 0 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 161.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00712  (Modified Grain method)
    Subcooled liquid VP: 0.0091 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):  14.39
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4862 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-004  atm-m3/mole
   Group Method:   3.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -1.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4894
   Biowin2 (Non-Linear Model)     :   0.0571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1065
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1340
 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):  1.21 Pa (0.0091 mm Hg)
  Log Koa (Koawin est  ): 5.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  9.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.93E-005 
       Mackay model           :  0.000198 
       Octanol/air (Koa) model:  7.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3882 E-12 cm3/molecule-sec
      Half-Life =     3.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2679
      Log Koc:  3.428 

 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 = 2.490 (BCF = 309.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.96  hours   (1.123 days)
    Half-Life from Model Lake :      409.4  hours   (17.06 days)

 Removal In Wastewater Treatment:
    Total removal:              37.67  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.25  percent
    Total to Air:                1.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            75.8         1000       
   Water     15              900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  4.89            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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