ChemSpider 2D Image | 4-Iodo-1-isoquinolinamine | C9H7IN2

4-Iodo-1-isoquinolinamine

  • Molecular FormulaC9H7IN2
  • Average mass270.070 Da
  • Monoisotopic mass269.965393 Da
  • ChemSpider ID556314

More details:

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

1-Isoquinolinamine, 4-iodo- [ACD/Index Name]
4-Iod-1-isochinolinamin [German] [ACD/IUPAC Name]
4-Iodo-1-isoquinoléinamine [French] [ACD/IUPAC Name]
4-Iodo-1-isoquinolinamine [ACD/IUPAC Name]
4-Iodoisoquinolin-1-amine
55270-28-5 [RN]
[55270-28-5] [RN]
1-Amino-4-iodoisoquinoline
4-IODOISOQUINOLIN-1-AMINE|4-IODOISOQUINOLIN-1-AMINE
DS-9617
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 394.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.6±25.1 °C
    Index of Refraction: 1.782
    Molar Refractivity: 59.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 34.93
    ACD/KOC (pH 5.5): 351.09
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.82
    ACD/KOC (pH 7.4): 782.20
    Polar Surface Area: 39 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 69.0±3.0 dyne/cm
    Molar Volume: 141.1±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  46.72
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4316.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.215E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -8.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3734
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5920
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 11.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7258 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 1.637 (BCF = 43.34)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+007  hours   (7.108E+005 days)
    Half-Life from Model Lake : 1.861E+008  hours   (7.754E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000434        6.8          1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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