ChemSpider 2D Image | Cyanazine | C9H13ClN6

Cyanazine

  • Molecular FormulaC9H13ClN6
  • Average mass240.693 Da
  • Monoisotopic mass240.089020 Da
  • ChemSpider ID28552

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2-{[4-Chlor-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropannitril [German] [ACD/IUPAC Name]
2-{[4-Chlor-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanonitril
2-{[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile [ACD/IUPAC Name]
2-{[4-Chloro-6-(éthylamino)-1,3,5-triazin-2-yl]amino}-2-méthylpropanenitrile [French] [ACD/IUPAC Name]
21725-46-2 [RN]
244-544-9 [EINECS]
Cyanazine
MFCD00055514 [MDL number]
Propanenitrile, 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UG1490000 [DBID]
442530_SUPELCO [DBID]
45407_RIEDEL [DBID]
45834_RIEDEL [DBID]
48592_SUPELCO [DBID]
BRN 0615509 [DBID]
c0176 [DBID]
C14299 [DBID]
Caswell No. 188C [DBID]
CCRIS 6823 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3817
    • Chemical Class:

      A chloro-1,3,5-triazine that is 2-chloro-1,3,5-triazine substituted by an ethyl amino and a (2-cyanopropan-2-yl)amino group at positions 6 and 4 respectively. ChEBI CHEBI:38069
  • Gas Chromatography
    • Retention Index (Kovats):

      2024 (estimated with error: 89) NIST Spectra mainlib_245221, replib_320470, replib_289871, replib_320527
      1951 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 11096881; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      1996 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 11096881; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1937.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 210 C; CAS no: 11096881; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Pardue, J.R., Multiresidue method for the chromatographic determination of triazine herbicides and their metabolites in raw agricultural products, J. AOAC Int., 78(3), 1995, 856-862.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 442.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.4±29.3 °C
Index of Refraction: 1.620
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.94
ACD/KOC (pH 5.5): 424.62
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.95
ACD/KOC (pH 7.4): 424.69
Polar Surface Area: 87 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 179.4±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) =  2.51
    Log Kow (Exper. database match) =  2.22
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    MP  (exp database):  168 deg C
    VP  (exp database):  1.38E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 3.58E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  183.8
       log Kow used: 2.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  170 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.393 mg/L
    Wat Sol (Exper. database match) =  170.00
       Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.96E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.619E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (exp database)
  Log Kaw used:  -9.917  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1156
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0064
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7470
 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):  0.000477 Pa (3.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3056 E-12 cm3/molecule-sec
      Half-Life =     1.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.8
      Log Koc:  2.093 

 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 = 0.689 (BCF = 4.891)
       log Kow used: 2.22 (expkow database)

 Volatilization from Water:
    Henry LC:  2.96E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.069E+008  hours   (1.279E+007 days)
    Half-Life from Model Lake : 3.348E+009  hours   (1.395E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13e-005       27.6         1000       
   Water     17.8            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 3.68e+003 hr




                    

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