ChemSpider 2D Image | 2,4-dichloro-6-(methoxy(methyl)amino)-1,3,5-triazine | C5H6Cl2N4O

2,4-dichloro-6-(methoxy(methyl)amino)-1,3,5-triazine

  • Molecular FormulaC5H6Cl2N4O
  • Average mass209.033 Da
  • Monoisotopic mass207.991867 Da
  • ChemSpider ID87669

More details:

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

1,3,5-Triazin-2-amine, 4,6-dichloro-N-methoxy-N-methyl- [ACD/Index Name]
2,4-dichloro-6-(methoxy(methyl)amino)-1,3,5-triazine
4,6-Dichlor-N-methoxy-N-methyl-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4,6-Dichloro-N-methoxy-N-methyl-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4,6-Dichloro-N-méthoxy-N-méthyl-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
N-(4,6-Dichloro-1,3,5-triazin-2-yl)-N,O-dimethylhydroxylamine
2-(N-Methoxy-N-methylamino)-4,6-dichloro-s-triazine
2,4-DICHLORO-6-(METHOXY(METHYL)AMINO)-1,3,5-TRIAZINE; N-(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)-N,O-DIMETHYLHYDROXYLAMINE
2854-88-8 [RN]
5-26-10-00371 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS126204 [DBID]
AIDS-126204 [DBID]
BRN 0882881 [DBID]
NCIOpen2_006900 [DBID]
NSC 101339 [DBID]
NSC101339 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 340.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.7±23.2 °C
Index of Refraction: 1.590
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 100.14
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.38
ACD/KOC (pH 7.4): 100.14
Polar Surface Area: 51 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 137.4±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    Subcooled liquid VP: 0.00716 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):  381
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.24 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-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -3.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2927
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0782  (months      )
   Biowin4 (Primary Survey Model) :   3.1579  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2059
 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):  0.955 Pa (0.00716 mm Hg)
  Log Koa (Koawin est  ): 5.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-006 
       Octanol/air (Koa) model:  1.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000113 
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2960 E-12 cm3/molecule-sec
      Half-Life =     8.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.02
      Log Koc:  1.964 

 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 = 0.796 (BCF = 6.245)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.14  hours   (3.297 days)
    Half-Life from Model Lake :      984.5  hours   (41.02 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             198          1000       
   Water     22.7            1.44e+003    1000       
   Soil      74.9            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


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