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Search term: LSGBKABSSSIRJF (Found by InChIKey (skeleton match))

ChemSpider 2D Image | XZ2800000 | C6F9N3

XZ2800000

  • Molecular FormulaC6F9N3
  • Average mass285.070 Da
  • Monoisotopic mass284.994843 Da
  • ChemSpider ID9333

More details:






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

1,3,5-Triazine, 2,4,6-tris(trifluoromethyl)- [ACD/Index Name]
2,4,6-Tris(trifluormethyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2,4,6-Tris(trifluoromethyl)-1,3,5-triazine [ACD/IUPAC Name]
2,4,6-Tris(trifluorométhyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2,4,6-tris(trifluoromethyl)-sym-triazine
206-709-3 [EINECS]
368-66-1 [RN]
XZ2800000
[368-66-1]
2,4,6-Tris-(trifluoromethyl)-1,3,5-triazine
More...

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

MFCD00042436 [DBID]
443980_ALDRICH [DBID]
80286_FLUKA [DBID]
AI3-52902 [DBID]
BRN 0302339 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 134.7±50.0 °C at 760 mmHg
Vapour Pressure: 9.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 35.3±30.1 °C
Index of Refraction: 1.339
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.32
ACD/KOC (pH 5.5): 662.51
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 61.32
ACD/KOC (pH 7.4): 662.51
Polar Surface Area: 39 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 169.6±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):  154.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -24.8 deg C
    BP  (exp database):  95.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.81
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -1.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9399
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7845  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5557  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1373
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7578
 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):  5.77E+003 Pa (43.3 mm Hg)
  Log Koa (Koawin est  ): 4.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-010 
       Octanol/air (Koa) model:  3.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-008 
       Mackay model           :  4.16E-008 
       Octanol/air (Koa) model:  2.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0012 E-12 cm3/molecule-sec
      Half-Life =  8780.734 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.064E+004
      Log Koc:  4.027 

 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 = 1.050 (BCF = 11.22)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000793 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.969  hours
    Half-Life from Model Lake :        174  hours   (7.249 days)

 Removal In Wastewater Treatment:
    Total removal:              27.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:               24.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              2.11e+005    1000       
   Water     18.6            4.32e+003    1000       
   Soil      68.2            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 638 hr




                    

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