ChemSpider 2D Image | 3-(6-Chloro-3-methyl-1H-inden-2-yl)pyridine | C15H12ClN

3-(6-Chloro-3-methyl-1H-inden-2-yl)pyridine

  • Molecular FormulaC15H12ClN
  • Average mass241.715 Da
  • Monoisotopic mass241.065826 Da
  • ChemSpider ID140369

More details:

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

2126-63-8 [RN]
3-(6-Chlor-3-methyl-1H-inden-2-yl)pyridin [German] [ACD/IUPAC Name]
3-(6-Chloro-3-methyl-1H-inden-2-yl)pyridine [ACD/IUPAC Name]
3-(6-Chloro-3-méthyl-1H-indén-2-yl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-(6-chloro-3-methyl-1H-inden-2-yl)- [ACD/Index Name]
24311-37-3 [RN]
3-(5-CHLORO-1-METHYL-3H-INDEN-2-YL)PYRIDINE
3-(6-chloro-3-methyl-2-indenyl)pyridine
32894-80-7 [RN]
Pyridine, 3-(6-chloro-3-methyl-1H-inden-2-yl)- (9CI)
More...

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

6JRP028YN0 [DBID]
SU-8000 [DBID]
SU 8000 [DBID]
UNII:6JRP028YN0 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 357.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 201.1±13.5 °C
Index of Refraction: 1.630
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2500.29
ACD/KOC (pH 5.5): 8317.16
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3842.89
ACD/KOC (pH 7.4): 12783.29
Polar Surface Area: 13 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 197.2±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  2.448
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.599E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -3.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3665
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0322
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6606
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 8.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  9.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.00746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.8531 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.470703 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.245E+004
      Log Koc:  4.095 

 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 = 2.934 (BCF = 859.5)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      273.3  hours   (11.39 days)
    Half-Life from Model Lake :       3112  hours   (129.7 days)

 Removal In Wastewater Treatment:
    Total removal:              66.93  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.27  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000399        0.0102       1000       
   Water     13.8            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 1.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement