ChemSpider 2D Image | s-triazine | C3H3N3

s-triazine

  • Molecular FormulaC3H3N3
  • Average mass81.076 Da
  • Monoisotopic mass81.032700 Da
  • ChemSpider ID8905

More details:



Featured data source



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

1,3,5-Triazin [German] [ACD/IUPAC Name]
1,3,5-Triazine [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Triazine [French] [ACD/Index Name] [ACD/IUPAC Name]
290-87-9 [RN]
s-triazine
[290-87-9]
1,3, 5-Triazine
206-028-1 [EINECS]
Cyanidine
More...

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

AIDS081849 [DBID]
AIDS-081849 [DBID]
CHEBI:30259 [DBID]
NSC 56189 [DBID]
NSC11698 [DBID]
NSC56189 [DBID]
T46051_ALDRICH [DBID]
ZINC01718513 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-37/38-41 Alfa Aesar L16911
      26-36/37/39-60 Alfa Aesar L16911
      Danger Alfa Aesar L16911
      Danger Biosynth Q-200068
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar L16911
      GHS05; GHS07 Biosynth Q-200068
      H302; H315; H318; H335 Biosynth Q-200068
      H318-H302-H335-H315 Alfa Aesar L16911
      IRRITANT Matrix Scientific 097288
      P261; P280; P305+P351+P338 Biosynth Q-200068
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L16911
      Xn Abblis Chemicals AB1003451
  • Gas Chromatography
    • Retention Index (Kovats):

      662 (estimated with error: 83) NIST Spectra mainlib_118737, replib_155490
      663 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 290879; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Zhuravleva, I.L., Gas chromatographic indicator of the ability of five- and six-membered heterocyclic nitrogen-containing compounds for self-association in pure liquids, Russ. Chem. Bull. (Engl. Transl.), 48(4), 1999, 726-729., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 290879; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 114.0±9.0 °C at 760 mmHg
Vapour Pressure: 24.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 31.1±11.7 °C
Index of Refraction: 1.506
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.80
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.80
Polar Surface Area: 39 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 69.1±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) =  -0.20
    Log Kow (Exper. database match) =  0.12
       Exper. Ref:  Wei,L et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97  (Modified Grain method)
    MP  (exp database):  86 deg C
    BP  (exp database):  114 deg C
    Subcooled liquid VP: 19.1 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):  1.028e+005
       log Kow used: 0.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.158E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (exp database)
  Log Kaw used:  -4.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7185
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7741  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6124
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4715
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.55E+003 Pa (19.1 mm Hg)
  Log Koa (Koawin est  ): 4.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-009 
       Octanol/air (Koa) model:  6.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-008 
       Mackay model           :  9.42E-008 
       Octanol/air (Koa) model:  5.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1500 E-12 cm3/molecule-sec
      Half-Life =    71.307 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.28
      Log Koc:  1.467 

 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: 0.12 (expkow database)

 Volatilization from Water:
    Henry LC:  1.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      436.6  hours   (18.19 days)
    Half-Life from Model Lake :       4839  hours   (201.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.95            1.77e+003    1000       
   Water     43.2            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0799          3.24e+003    0          
     Persistence Time: 406 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form