ChemSpider 2D Image | 1-[(6-Chloro-3-pyridinyl)methyl]-1H-indole-3-carbaldehyde | C15H11ClN2O

1-[(6-Chloro-3-pyridinyl)methyl]-1H-indole-3-carbaldehyde

  • Molecular FormulaC15H11ClN2O
  • Average mass270.714 Da
  • Monoisotopic mass270.056000 Da
  • ChemSpider ID2044680

More details:

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

1-[(6-Chlor-3-pyridinyl)methyl]-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
1-[(6-Chloro-3-pyridinyl)methyl]-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
1-[(6-Chloro-3-pyridinyl)méthyl]-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indole-3-carboxaldehyde, 1-[(6-chloro-3-pyridinyl)methyl]- [ACD/Index Name]
886361-80-4 [RN]
[886361-80-4] [RN]
1-[(6-Chloropyridin-3-yl)methyl]-3-formyl-1H-indole
1-[(6-Chloropyridin-3-yl)methyl]-3-formyl-1H-indole, 2-Chloro-5-[(3-formyl-1H-indol-1-yl)methyl]pyridine
1-[(6-Chloropyridin-3-yl)methyl]-3-formyl-1H-indole; 2-Chloro-5-[(3-formyl-1H-indol-1-yl)methyl]pyridine
1-[(6-chloropyridin-3-yl)methyl]indole-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883980 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 498.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.2±27.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.57
    ACD/KOC (pH 5.5): 1175.18
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.57
    ACD/KOC (pH 7.4): 1175.18
    Polar Surface Area: 35 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 210.7±7.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 5.02E-006 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):  19.19
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.880E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -8.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5663
   Biowin2 (Non-Linear Model)     :   0.9365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2025  (months      )
   Biowin4 (Primary Survey Model) :   3.4697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3009
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4267
 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):  0.000669 Pa (5.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.0778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2416 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.266E+004
      Log Koc:  4.355 

 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 = 1.982 (BCF = 95.94)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.134E+006  hours   (1.723E+005 days)
    Half-Life from Model Lake :  4.51E+007  hours   (1.879E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00133         2.67         1000       
   Water     9.33            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.763           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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