ChemSpider 2D Image | 2040349 | C8H9Cl

2040349

  • Molecular FormulaC8H9Cl
  • Average mass140.610 Da
  • Monoisotopic mass140.039276 Da
  • ChemSpider ID13875362

More details:






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

2040349
260-525-8 [EINECS]
2-Chlor-1,4-dimethylbenzol [German] [ACD/IUPAC Name]
2-Chloro-1,4-dimethylbenzene [ACD/IUPAC Name]
2-Chloro-1,4-diméthylbenzène [French] [ACD/IUPAC Name]
2-Chloro-p-xylene
57030-73-6 [RN]
95-72-7 [RN]
Benzene, 2-chloro-1,4-dimethyl- [ACD/Index Name]
MFCD00000564 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3Y9K758WLV [DBID]
26630_ALDRICH [DBID]
UNII:3Y9K758WLV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1087 (estimated with error: 72) NIST Spectra mainlib_107674, replib_231817, replib_21161
      1051 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.5 mm; Column length: 45 m; Column type: Capillary; Start T: 115 C; CAS no: 95727; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Guillen, M.D., Gas chromatography of deuterated and protiated chloro derivatives of 1,4-dimethylbenzene, J. Chromatogr., 351, 1986, 425-432.) NIST Spectra nist ri
      1077 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 115 C; CAS no: 95727; Active phase: SE-54; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Guillen, M.D., Gas chromatography of deuterated and protiated chloro derivatives of 1,4-dimethylbenzene, J. Chromatogr., 351, 1986, 425-432.) NIST Spectra nist ri
      1046 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 95727; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Cook, L.E.; Raushel, F.M., Calculation of retention indices for benzene and benzene derivatives on the basis of molecular structure, J. Chromatogr., 65, 1972, 556-559.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1044 (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: 95727; 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
      1054 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95727; Active phase: E-301; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados "Francisco Pintado Fe" (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      1049 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95727; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados "Francisco Pintado Fe" (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
    • Retention Index (Linear):

      1042 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 95727; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.0±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: 57.2±0.0 °C
Index of Refraction: 1.521
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 411.11
ACD/KOC (pH 5.5): 2586.27
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 411.11
ACD/KOC (pH 7.4): 2586.27
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 133.9±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) =  3.73
    Log Kow (Exper. database match) =  3.86
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.686  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  1.6 deg C
    BP  (exp database):  187 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.06
       log Kow used: 3.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-003  atm-m3/mole
   Group Method:   5.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.018E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (exp database)
  Log Kaw used:  -0.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6075
   Biowin2 (Non-Linear Model)     :   0.5376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4076
   Biowin6 (MITI Non-Linear Model):   0.3148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5960
 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):  83.2 Pa (0.624 mm Hg)
  Log Koa (Koawin est  ): 4.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  8.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  7.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6615 E-12 cm3/molecule-sec
      Half-Life =     2.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00523 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.343  hours
    Half-Life from Model Lake :      114.1  hours   (4.753 days)

 Removal In Wastewater Treatment:
    Total removal:              72.34  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    17.24  percent
    Total to Air:               54.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.86            55.1         1000       
   Water     13.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  2.24            8.1e+003     0          
     Persistence Time: 610 hr




                    

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