ChemSpider 2D Image | Cycle | C10H13ClN6

Cycle

  • Molecular FormulaC10H13ClN6
  • Average mass252.703 Da
  • Monoisotopic mass252.089020 Da
  • ChemSpider ID33358

More details:

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

2-{[4-Chlor-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropannitril [German] [ACD/IUPAC Name]
2-{[4-Chlor-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanonitril
2-{[4-Chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile [ACD/IUPAC Name]
2-{[4-Chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino}-2-méthylpropanenitrile [French] [ACD/IUPAC Name]
32889-48-8 [RN]
Cycle [Wiki]
procyazine
Propanenitrile, 2-[[4-chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]-2-methyl- [ACD/Index Name]
2-((4-Chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl)amino)-2-methylpropanenitrile
2-(4-Chloro-6-(cyclopropylamino)-s-triazin-2-yl)amino-2-methylpropionitrile
More...

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

CGA 18762 [DBID]
BRN 0889633 [DBID]
YLT2TR0PUH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2125 (estimated with error: 89) NIST Spectra mainlib_291774, replib_60333

    • Retention Index (Normal Alkane):

      2067.3 (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: 32889488; 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, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 473.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.9±29.3 °C
Index of Refraction: 1.687
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.44
ACD/KOC (pH 5.5): 410.41
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.51
ACD/KOC (pH 7.4): 411.38
Polar Surface Area: 87 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 172.2±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) =  2.81
    Log Kow (Exper. database match) =  1.99
       Exper. Ref:  Liu,J and Qian,C (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-007  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 2.14E-005 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):  248
       log Kow used: 1.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.104E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (exp database)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1099
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6239  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0401
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8940
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0545 E-12 cm3/molecule-sec
      Half-Life =    10.143 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.79
      Log Koc:  1.670 

 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 = 0.512 (BCF = 3.253)
       log Kow used: 1.99 (expkow database)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.539E+008  hours   (3.558E+007 days)
    Half-Life from Model Lake : 9.315E+009  hours   (3.881E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       5.31e-006       243          1000       
   Water     23.6            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.98e+003 hr

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