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Search term: MF = 'C_{9}H_{10}ClN'
ChemSpider 2D Image | 2-Chloro-5,6,7,8-tetrahydroquinoline | C9H10ClN

2-Chloro-5,6,7,8-tetrahydroquinoline

  • Molecular FormulaC9H10ClN
  • Average mass167.635 Da
  • Monoisotopic mass167.050171 Da
  • ChemSpider ID12955224

More details:

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

21172-88-3 [RN]
2-Chlor-5,6,7,8-tetrahydrochinolin [German] [ACD/IUPAC Name]
2-Chloro-5,6,7,8-tétrahydroquinoléine [French] [ACD/IUPAC Name]
2-Chloro-5,6,7,8-tetrahydroquinoline [ACD/IUPAC Name]
Quinoline, 2-chloro-5,6,7,8-tetrahydro- [ACD/Index Name]
[21172-88-3] [RN]
1260683-11-1 [RN]
2-chloro-5,6,7,8-tetrahydro-quinoline
2-Chloro-5,6,7,8-Tetrahydroquinoline (en)
AGN-PC-00L9DP
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 260.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.8±3.0 kJ/mol
    Flash Point: 136.3±12.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.55
    ACD/KOC (pH 5.5): 1508.27
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.57
    ACD/KOC (pH 7.4): 1508.41
    Polar Surface Area: 13 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 141.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0258  (Modified Grain method)
    Subcooled liquid VP: 0.0419 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):  76.72
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  565.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.418E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -1.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4401
   Biowin2 (Non-Linear Model)     :   0.1334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4004
 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):  5.59 Pa (0.0419 mm Hg)
  Log Koa (Koawin est  ): 5.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-007 
       Octanol/air (Koa) model:  4.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.3E-005 
       Octanol/air (Koa) model:  3.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9117 E-12 cm3/molecule-sec
      Half-Life =     1.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  593.6
      Log Koc:  2.774 

 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 = 1.928 (BCF = 84.78)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000312 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.751  hours
    Half-Life from Model Lake :      149.5  hours   (6.229 days)

 Removal In Wastewater Treatment:
    Total removal:              21.82  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.31  percent
    Total to Air:               11.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27            43.4         1000       
   Water     12.3            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.721           8.1e+003     0          
     Persistence Time: 883 hr

    Click to predict properties on the Chemicalize site


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