ChemSpider 2D Image | ipazine | C10H18ClN5

ipazine

  • Molecular FormulaC10H18ClN5
  • Average mass243.736 Da
  • Monoisotopic mass243.125076 Da
  • ChemSpider ID15156

More details:

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N2-diethyl-N4-(1-methylethyl)- [ACD/Index Name]
1912-25-0 [RN]
6-Chlor-N,N-diethyl-N'-isopropyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-chloro-2-N,2-N-diethyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
6-Chloro-N,N-diethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
6-Chloro-N,N-diethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N,N-diéthyl-N'-isopropyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-Chloro-N2,N2-diethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine
Heptazine
ipazine
More...

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

AI3-60362 [DBID]
BRN 0655694 [DBID]
Caswell No. 187B [DBID]
EPA Pesticide Chemical Code 263300 [DBID]
G 30031 [DBID]
NSC 163047 [DBID]
NSC163047 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1749 (estimated with error: 89) NIST Spectra mainlib_27300
      1763 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.24 mm; Column length: 69.7 m; Column type: Capillary; Start T: 190 C; CAS no: 1912250; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Matisova, E.; Krupcik, J.; Liska, O.; Szentivanyi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 169, 1979, 261-269., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 463 K; CAS no: 1912250; Active phase: OV-101; Data type: Kovats RI; Authors: Valko, K.; Lopata, A., Applicability of Gas-Liquid Chromatography in Determining Liquid-Liquid Partition Data, J. Chromatogr., 252, 1982, 77-90.) NIST Spectra nist ri
      2461 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.4 m; Column type: Packed; Start T: 215 C; CAS no: 1912250; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Pacakova, V.; Nemec, I., Gas chromatographic, spectrophotometric and electrochemical behaviour of subsitituted s-triazines, J. Chromatogr., 148, 1978, 273-281., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 215 C; CAS no: 1912250; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Leclercq, P.A.; Pacakova, V., Gas Chromatography and Mass Spectrometry of Bis(alkylamino)-s-triazines, J. Chromatogr., 178, 1979, 193-207.) NIST Spectra nist ri
      2475 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.3 m; Column type: Packed; Start T: 190 C; CAS no: 1912250; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Matisova, E.; Krupcik, J.; Liska, O.; Szentivanyi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 169, 1979, 261-269.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.6±23.2 °C
Index of Refraction: 1.576
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.82
ACD/KOC (pH 5.5): 1860.82
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.49
ACD/KOC (pH 7.4): 1865.63
Polar Surface Area: 54 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 204.9±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) =  3.86
    Log Kow (Exper. database match) =  3.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000442 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):  11.06
       log Kow used: 3.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  40 mg/L (21 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0466 mg/L
    Wat Sol (Exper. database match) =  40.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (exp database)
  Log Kaw used:  -5.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0196
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8183  (months      )
   Biowin4 (Primary Survey Model) :   2.8768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0827
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4293
 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):  0.0589 Pa (0.000442 mm Hg)
  Log Koa (Koawin est  ): 9.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-005 
       Octanol/air (Koa) model:  0.000429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  0.0331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2011 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.9
      Log Koc:  2.743 

 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 = 2.014 (BCF = 103.2)
       log Kow used: 3.94 (expkow database)

 Volatilization from Water:
    Henry LC:  1.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7494  hours   (312.2 days)
    Half-Life from Model Lake : 8.188E+004  hours   (3412 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           7.09         1000       
   Water     12.3            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  3.19            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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