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Search term: 1737-93-5 (Found by approved synonym)
ChemSpider 2D Image | 3,5-Dichloro-2,4,6-trifluoropyridine | C5Cl2F3N

3,5-Dichloro-2,4,6-trifluoropyridine

  • Molecular FormulaC5Cl2F3N
  • Average mass201.961 Da
  • Monoisotopic mass200.935989 Da
  • ChemSpider ID55212

More details:

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

1737-93-5 [RN]
217-088-3 [EINECS]
3,5-Dichlor-2,4,6-trifluorpyridin [German] [ACD/IUPAC Name]
3,5-Dichloro-2,4,6-trifluoropyridine [ACD/IUPAC Name]
3,5-Dichloro-2,4,6-trifluoropyridine [French] [ACD/IUPAC Name]
3,5-Dichlorotrifluoropyridine
Pyridine, 3,5-dichloro-2,4,6-trifluoro- [ACD/Index Name]
T6NJ BF CG DF EG FF [WLN]
[1737-93-5] [RN]
'1737-93-5 [EINECS]
More...

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

939242TZ0L [DBID]
MFCD00006226 [DBID]
248010_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:939242TZ0L [DBID]
ZINC01850900 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 159.5±0.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 70.5±25.9 °C
Index of Refraction: 1.484
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.98
ACD/KOC (pH 5.5): 690.59
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.98
ACD/KOC (pH 7.4): 690.59
Polar Surface Area: 13 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 119.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  213.7
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1396.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.940E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -3.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2980
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9047  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1423
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6726
 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):  189 Pa (1.42 mm Hg)
  Log Koa (Koawin est  ): 6.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  4.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-007 
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  3.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0620 E-12 cm3/molecule-sec
      Half-Life =   172.536 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.4
      Log Koc:  2.601 

 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 = 1.375 (BCF = 23.71)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      136.7  hours   (5.698 days)
    Half-Life from Model Lake :       1611  hours   (67.12 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.65  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            4.14e+003    1000       
   Water     13.5            4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  0.182           3.89e+004    0          
     Persistence Time: 2.85e+003 hr

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