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Search term: MF = 'C_{10}H_{8}ClN'
ChemSpider 2D Image | 2-(Chloromethyl)quinoline | C10H8ClN

2-(Chloromethyl)quinoline

  • Molecular FormulaC10H8ClN
  • Average mass177.630 Da
  • Monoisotopic mass177.034531 Da
  • ChemSpider ID19209

More details:

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

2-(Chlormethyl)chinolin [German] [ACD/IUPAC Name]
2-(Chlorométhyl)quinoléine [French] [ACD/IUPAC Name]
2-(Chloromethyl)quinoline [ACD/IUPAC Name]
224-479-2 [EINECS]
4377-41-7 [RN]
MFCD00023999 [MDL number]
Quinoline, 2-(chloromethyl)- [ACD/Index Name]
T66 BNJ C1G [WLN]
[4377-41-7] [RN]
2-(CHLOROMETHYL)-QUINOLINE
More...

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

CCRIS 4693 [DBID]
MFCD00012734 [DBID]
NSC158442 [DBID]
NSC72444 [DBID]
ZINC01698520 [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: 288.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 155.9±6.0 °C
    Index of Refraction: 1.638
    Molar Refractivity: 52.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 72.96
    ACD/KOC (pH 5.5): 748.20
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.64
    ACD/KOC (pH 7.4): 755.25
    Polar Surface Area: 13 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 144.5±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000644  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  173.1
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  922.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-007  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.695E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -4.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5516
   Biowin2 (Non-Linear Model)     :   0.2032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1784
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2415
 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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 7.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3184 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5750
      Log Koc:  3.760 

 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 = 1.567 (BCF = 36.88)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5310  hours   (221.2 days)
    Half-Life from Model Lake : 5.804E+004  hours   (2418 days)

 Removal In Wastewater Treatment:
    Total removal:               5.22  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.446           20.8         1000       
   Water     17.1            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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