ChemSpider 2D Image | 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine | C9H12ClNO

2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine

  • Molecular FormulaC9H12ClNO
  • Average mass185.651 Da
  • Monoisotopic mass185.060745 Da
  • ChemSpider ID716420

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

2-(Chlormethyl)-4-methoxy-3,5-dimethylpyridin [German] [ACD/IUPAC Name]
2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine [ACD/IUPAC Name]
2-(Chlorométhyl)-4-méthoxy-3,5-diméthylpyridine [French] [ACD/IUPAC Name]
2-(Chloromethyl)-4-methoxy-3,5-lutidine
84006-10-0 [RN]
Pyridine, 2-(chloromethyl)-4-methoxy-3,5-dimethyl- [ACD/Index Name]
T6NJ B1G C1 DO1 E1 [WLN]
[84006-10-0] [RN]
2-(chlormethyl)-4-methoxy-3,5-dimethylpyridin [ACD/IUPAC Name]
2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine hcl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-668/25055009 [DBID]
CCRIS 4693 [DBID]
MFCD03265239 [DBID]
ZINC00336108 [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: 272.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 118.4±25.9 °C
    Index of Refraction: 1.516
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 18.69
    ACD/KOC (pH 5.5): 227.92
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.52
    ACD/KOC (pH 7.4): 481.74
    Polar Surface Area: 22 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 166.9±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00458  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  217.7
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2278.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-007  atm-m3/mole
   Group Method:   5.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -5.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6345
   Biowin2 (Non-Linear Model)     :   0.5705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1937  (months      )
   Biowin4 (Primary Survey Model) :   3.4006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3585
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7146
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 7.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  1.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  0.00147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8726 E-12 cm3/molecule-sec
      Half-Life =     3.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1028
      Log Koc:  3.012 

 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 = 1.442 (BCF = 27.64)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1493  hours   (62.19 days)
    Half-Life from Model Lake :  1.64E+004  hours   (683.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.23  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.887           89.4         1000       
   Water     16.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.245           1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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