ChemSpider 2D Image | 2,5-dimethoxychlorobenzene | C8H9ClO2

2,5-dimethoxychlorobenzene

  • Molecular FormulaC8H9ClO2
  • Average mass172.609 Da
  • Monoisotopic mass172.029114 Da
  • ChemSpider ID215925

More details:

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

1-Chloro-2,5-dimethoxybenzene
2,5-dimethoxychlorobenzene
2100-42-7 [RN]
218-267-9 [EINECS]
2-Chlor-1,4-dimethoxybenzol [German] [ACD/IUPAC Name]
2-Chloro-1,4-dimethoxybenzene [ACD/IUPAC Name]
2-Chloro-1,4-diméthoxybenzène [French] [ACD/IUPAC Name]
Benzene, 2-chloro-1,4-dimethoxy- [ACD/Index Name]
[2100-42-7] [RN]
1,4-dimethoxy-2-chlorobenzene
More...

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

HF0105709I [DBID]
MFCD00008356 [DBID]
NSC 60152 [DBID]
NSC60152 [DBID]
UNII:HF0105709I [DBID]
UNII-HF0105709I [DBID]
ZINC01690026 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B23497
      36/37/38 Alfa Aesar B23497
      H315-H319-H335 Alfa Aesar B23497
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23497
      Warning Alfa Aesar B23497
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23497
  • Gas Chromatography

    • Retention Index (Kovats):

      1239 (estimated with error: 89) NIST Spectra mainlib_352904, replib_69957, replib_121481, replib_379246

    • Retention Index (Linear):

      1312.9 (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: 2100427; 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
      1356.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 2100427; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 238.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 92.7±17.0 °C
Index of Refraction: 1.508
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.28
ACD/KOC (pH 5.5): 677.54
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.28
ACD/KOC (pH 7.4): 677.54
Polar Surface Area: 18 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 149.4±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) =  2.80
    Log Kow (Exper. database match) =  2.69
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.108  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  301.4
       log Kow used: 2.69 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-005  atm-m3/mole
   Group Method:   3.01E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.138E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (exp database)
  Log Kaw used:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6207
   Biowin6 (MITI Non-Linear Model):   0.5910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3444
 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):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 5.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  2.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  1.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7444 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.6
      Log Koc:  2.142 

 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 = 1.371 (BCF = 23.51)
       log Kow used: 2.69 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.596  hours
    Half-Life from Model Lake :      127.6  hours   (5.316 days)

 Removal In Wastewater Treatment:
    Total removal:              55.65  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:               53.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.42            17.4         1000       
   Water     38.1            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.449           8.1e+003     0          
     Persistence Time: 218 hr

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