ChemSpider 2D Image | 1-(2-Chloroethoxy)-3,5-dimethylbenzene | C10H13ClO


  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID4984307

More details:

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

1-(2-Chlorethoxy)-3,5-dimethylbenzol [German] [ACD/IUPAC Name]
1-(2-Chloroethoxy)-3,5-dimethylbenzene [ACD/IUPAC Name]
1-(2-Chloroéthoxy)-3,5-diméthylbenzène [French] [ACD/IUPAC Name]
2-Chloroethyl 3,5-dimethylphenyl ether
Benzene, 1-(2-chloroethoxy)-3,5-dimethyl- [ACD/Index Name]
2-(3,5-Xylenolyl)ethyl chloride

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

BAS 07716603 [DBID]
MFCD01320503 [DBID]
ZINC02379199 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 120.4±17.2 °C
Index of Refraction: 1.511
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.98
ACD/KOC (pH 5.5): 2412.25
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.98
ACD/KOC (pH 7.4): 2412.25
Polar Surface Area: 9 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 173.9±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0127  (Modified Grain method)
    Subcooled liquid VP: 0.0158 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):  23.76
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-004  atm-m3/mole
   Group Method:   1.44E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -2.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7895
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5655
   Biowin6 (MITI Non-Linear Model):   0.4285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0216
 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):  2.11 Pa (0.0158 mm Hg)
  Log Koa (Koawin est  ): 6.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  2.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-005 
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1201 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1051
      Log Koc:  3.022 

 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 = 2.313 (BCF = 205.8)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.912  hours
    Half-Life from Model Lake :      189.3  hours   (7.89 days)

 Removal In Wastewater Treatment:
    Total removal:              30.39  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.15  percent
    Total to Air:                4.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.11            1.71         1000       
   Water     12.5            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  2.39            8.1e+003     0          
     Persistence Time: 990 hr


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