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Search term: 696-82-2 (Found by approved synonym)
ChemSpider 2D Image | 2,4,6-Trifluoropyrimidine | C4HF3N2

2,4,6-Trifluoropyrimidine

  • Molecular FormulaC4HF3N2
  • Average mass134.059 Da
  • Monoisotopic mass134.009186 Da
  • ChemSpider ID62878

More details:

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

2,4,6-Trifluoropyrimidine [ACD/IUPAC Name]
2,4,6-Trifluoropyrimidine [French] [ACD/IUPAC Name]
2,4,6-Trifluorpyrimidin [German] [ACD/IUPAC Name]
696-82-2 [RN]
Pyrimidine, 2,4,6-trifluoro- [ACD/Index Name]
"2,4,6-TRIFLUOROPYRIMIDINE"
[696-82-2] [RN]
2,4,6-Trifluoropyrimide
2,4,6-Trifluoropyrimide [696-82-2]
2,4,6-Trifluoropyrimidine (en)
More...

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

CCRIS 4693 [DBID]
MFCD00039705 [DBID]
ZINC01845800 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 195.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 72.1±28.2 °C
Index of Refraction: 1.420
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 36.06
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 36.06
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 88.5±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  98 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.055e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -3.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7462
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6821  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3737
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 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):  5.19E+003 Pa (38.9 mm Hg)
  Log Koa (Koawin est  ): 4.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-010 
       Octanol/air (Koa) model:  4.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-008 
       Mackay model           :  4.63E-008 
       Octanol/air (Koa) model:  3.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4521 E-12 cm3/molecule-sec
      Half-Life =    23.661 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.36E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.19
      Log Koc:  1.882 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.3  hours   (6.137 days)
    Half-Life from Model Lake :       1704  hours   (70.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.94            568          1000       
   Water     57.2            4.32e+003    1000       
   Soil      38.8            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 880 hr

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