ChemSpider 2D Image | 7-Iodo-1,2,3,4-tetrahydroquinoline | C9H10IN

7-Iodo-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC9H10IN
  • Average mass259.087 Da
  • Monoisotopic mass258.985779 Da
  • ChemSpider ID17365003

More details:

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

7-Iod-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
7-Iodo-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
7-Iodo-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
939758-77-7 [RN]
Quinoline, 1,2,3,4-tetrahydro-7-iodo- [ACD/Index Name]
MFCD08544274

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 310.3±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 141.5±24.8 °C
    Index of Refraction: 1.627
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 363.51
    ACD/KOC (pH 5.5): 2327.15
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 386.27
    ACD/KOC (pH 7.4): 2472.86
    Polar Surface Area: 12 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 154.4±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000424  (Modified Grain method)
    Subcooled liquid VP: 0.00161 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):  611.2
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3474.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -3.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7780
   Biowin2 (Non-Linear Model)     :   0.6081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4328
 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):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 6.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.6224 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1019
      Log Koc:  3.008 

 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 = 1.595 (BCF = 39.33)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      353.3  hours   (14.72 days)
    Half-Life from Model Lake :       3989  hours   (166.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0723          1.5          1000       
   Water     19.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.428           8.1e+003     0          
     Persistence Time: 1e+003 hr

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