ChemSpider 2D Image | 2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridin | C11H16ClNO2

2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridin

  • Molecular FormulaC11H16ClNO2
  • Average mass229.703 Da
  • Monoisotopic mass229.086960 Da
  • ChemSpider ID9206841

More details:






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

117977-20-5 [RN]
2-(Chlormethyl)-4-(3-methoxypropoxy)-3-methylpyridin [German] [ACD/IUPAC Name]
2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine [ACD/IUPAC Name]
2-(Chlorométhyl)-4-(3-méthoxypropoxy)-3-méthylpyridine [French] [ACD/IUPAC Name]
2-(cholromethyl)-4-(3-methoxypropoxy)-3-methylpyridine
2-Chloeomethoxy-4-(3-methoxy propoxy)-3-methyl pyridine; (Intermediate of Raberprazole)
2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridin
Pyridine, 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methyl- [ACD/Index Name]
(Intermediate of Raberprazole)
[117977-20-5]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 328.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 152.3±26.5 °C
Index of Refraction: 1.505
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 27.78
ACD/KOC (pH 5.5): 327.17
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.93
ACD/KOC (pH 7.4): 529.12
Polar Surface Area: 31 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 206.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000206  (Modified Grain method)
    Subcooled liquid VP: 0.000925 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):  246.6
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-009  atm-m3/mole
   Group Method:   1.51E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -6.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2114
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1626  (months      )
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3439
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8117
 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):  0.123 Pa (0.000925 mm Hg)
  Log Koa (Koawin est  ): 9.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  0.000458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000878 
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4565 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.7
      Log Koc:  2.593 

 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 = 1.187 (BCF = 15.38)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.877E+005  hours   (2.449E+004 days)
    Half-Life from Model Lake : 6.411E+006  hours   (2.671E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00866         11.4         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

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