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Search term: XDELKSRGBLWMBA-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 3-Iodopyridine | C5H4IN

3-Iodopyridine

  • Molecular FormulaC5H4IN
  • Average mass204.996 Da
  • Monoisotopic mass204.938828 Da
  • ChemSpider ID63879

More details:






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

1120-90-7 [RN]
214-322-6 [EINECS]
3-Iodopyridine [ACD/IUPAC Name]
[1120-90-7]
214-322-6MFCD00023553
3-(4-Methoxyphenyl)-5-methyl-4,5-dihydroisoxazole-5-carboxylic acid
3-Iodo pyridine
3-Iodo-pyridine
3-Iodopyridine (en)
3-iodopyridine ???
More...

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

MFCD00023553 [DBID]
539368_ALDRICH [DBID]
AC-907/30003005 [DBID]
CCRIS 4693 [DBID]
NSC5076 [DBID]
ZINC00331802 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-Yellow Crystal Novochemy [NC-04135]
    • Safety:

      20/21/36/37/39 Novochemy [NC-04135]
      26-37 Alfa Aesar B23225
      36/37/38 Alfa Aesar B23225
      36/37/38 Novochemy [NC-04135]
      GHS07 Biosynth W-109016
      GHS07; GHS09 Novochemy [NC-04135]
      H315; H319; H335 Biosynth W-109016
      H315-H319-H335 Alfa Aesar B23225
      H332; H403 Novochemy [NC-04135]
      IRRITANT, LIGHT SENSITIVE Matrix Scientific 004119
      Irritant/Light Sensitive/Store under Argon/Keep Cold SynQuest 3H32-H-X0, 61325
      P261; P305+P351+P338 Biosynth W-109016
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23225
      P309+P311; P211; P242 Novochemy [NC-04135]
      R52/53 Novochemy [NC-04135]
      Warning Alfa Aesar B23225
      Warning Biosynth W-109016
      Warning Novochemy [NC-04135]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23225

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

Density: 2.0±0.1 g/cm3
Boiling Point: 215.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 84.1±19.8 °C
Index of Refraction: 1.630
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.09
ACD/KOC (pH 5.5): 230.85
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.16
ACD/KOC (pH 7.4): 232.01
Polar Surface Area: 13 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 104.7±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) =  1.97
    Log Kow (Exper. database match) =  1.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.288  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1197
       log Kow used: 1.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.490E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (exp database)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2632
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2824
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0954
 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):  35.2 Pa (0.264 mm Hg)
  Log Koa (Koawin est  ): 5.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-008 
       Octanol/air (Koa) model:  2.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-006 
       Mackay model           :  6.82E-006 
       Octanol/air (Koa) model:  1.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2439 E-12 cm3/molecule-sec
      Half-Life =    43.845 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.46
      Log Koc:  1.728 

 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 = 0.686 (BCF = 4.853)
       log Kow used: 1.80 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      442.7  hours   (18.44 days)
    Half-Life from Model Lake :       4949  hours   (206.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.58            1.05e+003    1000       
   Water     33.4            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 823 hr




                    

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