ChemSpider 2D Image | 3-Chloro-2-Methylanisole | C8H9ClO

3-Chloro-2-Methylanisole

  • Molecular FormulaC8H9ClO
  • Average mass156.609 Da
  • Monoisotopic mass156.034195 Da
  • ChemSpider ID69205

More details:

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

1-Chlor-3-methoxy-2-methylbenzol [German] [ACD/IUPAC Name]
1-Chloro-3-methoxy-2-methylbenzene [ACD/IUPAC Name]
1-Chloro-3-méthoxy-2-méthylbenzène [French] [ACD/IUPAC Name]
221-862-6 [EINECS]
3260-88-6 [RN]
3-Chloro-2-Methylanisole
3-Chloro-2-methylphenyl methyl ether
Benzene, 1-chloro-3-methoxy-2-methyl- [ACD/Index Name]
MFCD00070772 [MDL number]
(1R)-1-(3-Pyridinyl)ethanol [ACD/IUPAC Name]
More...

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

523232_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00403412 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 201.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 82.1±15.8 °C
Index of Refraction: 1.514
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.71
ACD/KOC (pH 5.5): 1581.05
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.71
ACD/KOC (pH 7.4): 1581.05
Polar Surface Area: 9 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 141.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.299  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  115.3
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-004  atm-m3/mole
   Group Method:   3.97E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.344E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -1.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6771
   Biowin2 (Non-Linear Model)     :   0.8313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5141
   Biowin6 (MITI Non-Linear Model):   0.4489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1258
 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):  36.5 Pa (0.274 mm Hg)
  Log Koa (Koawin est  ): 5.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-008 
       Octanol/air (Koa) model:  4.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-006 
       Mackay model           :  6.57E-006 
       Octanol/air (Koa) model:  3.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5095 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.9
      Log Koc:  2.508 

 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 = 1.815 (BCF = 65.25)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.462  hours
    Half-Life from Model Lake :      120.9  hours   (5.037 days)

 Removal In Wastewater Treatment:
    Total removal:              63.23  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     6.04  percent
    Total to Air:               57.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.34            13.2         1000       
   Water     22.7            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.957           8.1e+003     0          
     Persistence Time: 360 hr

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