ChemSpider 2D Image | 2-Chloro-3-fluoro-4-iodopyridine | C5H2ClFIN

2-Chloro-3-fluoro-4-iodopyridine

  • Molecular FormulaC5H2ClFIN
  • Average mass257.432 Da
  • Monoisotopic mass256.890442 Da
  • ChemSpider ID9240239

More details:

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

148639-07-0 [RN]
2-Chlor-3-fluor-4-iodpyridin [German] [ACD/IUPAC Name]
2-Chloro-3-fluoro-4-iodopyridine [ACD/IUPAC Name]
2-Chloro-3-fluoro-4-iodopyridine [French] [ACD/IUPAC Name]
Pyridine, 2-chloro-3-fluoro-4-iodo- [ACD/Index Name]
[148639-07-0] [RN]
2-Chloro-3-Fluoro-4-Iodopyridine (en)
2-Fluoro-4-(trifluoromethyl)phenol [ACD/IUPAC Name]
329794-28-7 [RN]
79754-75-9 [RN]
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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: 246.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 102.6±25.9 °C
Index of Refraction: 1.614
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.01
ACD/KOC (pH 5.5): 513.94
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.01
ACD/KOC (pH 7.4): 513.94
Polar Surface Area: 13 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 120.9±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0492  (Modified Grain method)
    Subcooled liquid VP: 0.0706 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):  84.56
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  995.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -2.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2806
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7576  (months      )
   Biowin4 (Primary Survey Model) :   3.1786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4313
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8840
 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):  9.41 Pa (0.0706 mm Hg)
  Log Koa (Koawin est  ): 5.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-007 
       Octanol/air (Koa) model:  4.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  3.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0579 E-12 cm3/molecule-sec
      Half-Life =   184.655 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.1
      Log Koc:  2.165 

 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 = 1.469 (BCF = 29.43)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.17  hours
    Half-Life from Model Lake :      267.3  hours   (11.14 days)

 Removal In Wastewater Treatment:
    Total removal:               8.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                4.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.97            4.43e+003    1000       
   Water     14.7            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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