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ChemSpider 2D Image | 2-[(4-Iodo-1-isoquinolinyl)amino]ethanol | C11H11IN2O

2-[(4-Iodo-1-isoquinolinyl)amino]ethanol

  • Molecular FormulaC11H11IN2O
  • Average mass314.122 Da
  • Monoisotopic mass313.991608 Da
  • ChemSpider ID16499835

More details:






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

2-[(4-Iod-1-isochinolinyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(4-Iodo-1-isoquinoléinyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(4-Iodo-1-isoquinolinyl)amino]ethanol [ACD/IUPAC Name]
Ethanol, 2-[(4-iodo-1-isoquinolinyl)amino]- [ACD/Index Name]
1-(2-Hydroxyethyl)amino-4-iodoisoquinoline
2-[(4-iodoisoquinolin-1-yl)amino]ethan-1-ol
2-[(4-IODOISOQUINOLIN-1-YL)AMINO]ETHANOL
925890-93-3 [RN]
MFCD08437064
  • Miscellaneous
    • Safety:

      R 36/37/38 S 26-36/37 Ubichem [UX00006426]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 461.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 233.0±27.3 °C
Index of Refraction: 1.760
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 70.90
ACD/KOC (pH 5.5): 689.92
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.33
ACD/KOC (pH 7.4): 859.53
Polar Surface Area: 45 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 172.3±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-007 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):  60.06
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.834E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -12.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2356
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4630
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2659
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 15.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5935 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  750.2
      Log Koc:  2.875 

 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 = 0.659 (BCF = 4.556)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+011  hours   (7.194E+009 days)
    Half-Life from Model Lake : 1.884E+012  hours   (7.848E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       3.07e-007       6.65         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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