ChemSpider 2D Image | 4-Iodo-2-pyridinamine | C5H5IN2

4-Iodo-2-pyridinamine

  • Molecular FormulaC5H5IN2
  • Average mass220.011 Da
  • Monoisotopic mass219.949738 Da
  • ChemSpider ID11496633

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

2-amino-4-iodopyridine
2-Pyridinamine, 4-iodo- [ACD/Index Name]
4-Iod-2-pyridinamin [German] [ACD/IUPAC Name]
4-Iodo-2-pyridinamine [ACD/IUPAC Name]
4-Iodo-2-pyridinamine [French] [ACD/IUPAC Name]
4-Iodopyridin-2-amine
552331-00-7 [RN]
(2-Methoxyphenyl)acetaldehyde [ACD/IUPAC Name]
[552331-00-7] [RN]
2-(2-methoxyphenyl)acetaldehyde
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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: 2.1±0.1 g/cm3
    Boiling Point: 309.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 140.9±23.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 4.71
    ACD/KOC (pH 5.5): 73.15
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.50
    ACD/KOC (pH 7.4): 256.45
    Polar Surface Area: 39 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 107.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00389  (Modified Grain method)
    Subcooled liquid VP: 0.0091 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):  1224
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9848e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.200E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -7.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5041
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4930
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9130
 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):  1.21 Pa (0.0091 mm Hg)
  Log Koa (Koawin est  ): 9.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  0.000521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.93E-005 
       Mackay model           :  0.000198 
       Octanol/air (Koa) model:  0.04 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4679 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 0.607 (BCF = 4.041)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+006  hours   (6.26E+004 days)
    Half-Life from Model Lake : 1.639E+007  hours   (6.829E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00616         19.1         1000       
   Water     29              900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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