ChemSpider 2D Image | Norazine | C7H12ClN5

Norazine

  • Molecular FormulaC7H12ClN5
  • Average mass201.657 Da
  • Monoisotopic mass201.078125 Da
  • ChemSpider ID17146

More details:

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N2-methyl-N4-(1-methylethyl)- [ACD/Index Name]
2-Chloro-4-methylamino-6-isopropylamino-s-triazine
3004-71-5 [RN]
6-Chlor-N-isopropyl-N'-methyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-N2-methyl-N4-(1-methylethyl)-1,3,5-triazine-2,4-diamine
6-Chloro-N-isopropyl-N'-methyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N-isopropyl-N'-méthyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
Norazine
1,3,5-TRIAZINE-2,4-DIAMINE, 6-CHLORO-N2-METHYL-N4-(1-METHYLETHYL)-
1,3,5-Triazine-2,4-diamine, 6-chloro-N-methyl-N'-(1-methylethyl)-
More...

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

G 30026 [DBID]
BRN 0518691 [DBID]
Geigy 30026 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1600 (estimated with error: 89) NIST Spectra mainlib_141631
      2761 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 215 C; CAS no: 3004715; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 357.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.1±23.2 °C
Index of Refraction: 1.620
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.79
ACD/KOC (pH 5.5): 413.80
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.84
ACD/KOC (pH 7.4): 414.39
Polar Surface Area: 63 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 153.4±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000345  (Modified Grain method)
    Subcooled liquid VP: 0.00209 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):  442.4
       log Kow used: 2.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  260 mg/L (21 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.87 mg/L
    Wat Sol (Exper. database match) =  260.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -6.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0112
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0312  (months      )
   Biowin4 (Primary Survey Model) :   3.1172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1296
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6046
 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):  0.279 Pa (0.00209 mm Hg)
  Log Koa (Koawin est  ): 9.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  0.000381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000389 
       Mackay model           :  0.000861 
       Octanol/air (Koa) model:  0.0296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7589 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.097 

 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 = 0.771 (BCF = 5.906)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.467E+005  hours   (1.028E+004 days)
    Half-Life from Model Lake : 2.692E+006  hours   (1.121E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0198          13           1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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