ChemSpider 2D Image | 2,6-Dimethyl-4-methoxybenzylchloride | C10H13ClO

2,6-Dimethyl-4-methoxybenzylchloride

  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID14850101

More details:

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

2-(Chlormethyl)-5-methoxy-1,3-dimethylbenzol [German] [ACD/IUPAC Name]
2-(Chloromethyl)-5-methoxy-1,3-dimethylbenzene [ACD/IUPAC Name]
2-(Chlorométhyl)-5-méthoxy-1,3-diméthylbenzène [French] [ACD/IUPAC Name]
2,6-Dimethyl-4-methoxybenzylchloride
54757-00-5 [RN]
Benzene, 2-(chloromethyl)-5-methoxy-1,3-dimethyl- [ACD/Index Name]
2,6-dimethyl-4-methoxybenzyl chloride
4-methoxy-2,6-dimethyl-benzyl chloride
MFCD10686649

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 279.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 125.6±20.0 °C
    Index of Refraction: 1.515
    Molar Refractivity: 52.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 291.15
    ACD/KOC (pH 5.5): 2020.32
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 291.15
    ACD/KOC (pH 7.4): 2020.32
    Polar Surface Area: 9 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 173.7±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (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):  21.27
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -2.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.179
      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)    :   0.4031
   Biowin6 (MITI Non-Linear Model):   0.2022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0219
 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  ): 6.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  3.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-005 
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  2.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6046 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.329 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    :  1008
      Log Koc:  3.003 

 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 = 2.357 (BCF = 227.4)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.537  hours
    Half-Life from Model Lake :      152.5  hours   (6.356 days)

 Removal In Wastewater Treatment:
    Total removal:              37.47  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    26.84  percent
    Total to Air:               10.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           2.66         1000       
   Water     10.7            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 950 hr

    Click to predict properties on the Chemicalize site


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