ChemSpider 2D Image | N,N-Diallyl-4,6-dichloro-1,3,5-triazin-2-amine | C9H10Cl2N4

N,N-Diallyl-4,6-dichloro-1,3,5-triazin-2-amine

  • Molecular FormulaC9H10Cl2N4
  • Average mass245.109 Da
  • Monoisotopic mass244.028259 Da
  • ChemSpider ID87725

More details:

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

1,3,5-Triazin-2-amine, 4,6-dichloro-N,N-di-2-propen-1-yl- [ACD/Index Name]
2,4-dichloro-6-(N,N-diallylamino)-1,3,5-triazine
256-269-1 [EINECS]
4,6-Dichloro-N,N-di-2-propen-1-yl-1,3,5-triazin-2-amine
46409-23-8 [RN]
N,N-Diallyl-4,6-dichlor-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
N,N-Diallyl-4,6-dichloro-1,3,5-triazin-2-amine [ACD/IUPAC Name]
N,N-Diallyl-4,6-dichloro-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
N,N-Diallyl-N-(4,6-dichloro-1,3,5-triazin-2-yl)amine
1,3, 5-Triazin-2-amine, 4,6-dichloro-N,N-di-2-propenyl-
More...

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

AIDS126301 [DBID]
AIDS-126301 [DBID]
BRN 0789846 [DBID]
NCIOpen2_007338 [DBID]
NSC 104847 [DBID]
NSC104847 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 388.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.9±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.95
ACD/KOC (pH 5.5): 793.85
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.95
ACD/KOC (pH 7.4): 793.85
Polar Surface Area: 42 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 187.2±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000783 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):  13.92
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -2.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0703
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7436  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1632
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5107
 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):  0.104 Pa (0.000783 mm Hg)
  Log Koa (Koawin est  ): 6.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  6.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  4.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9933 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454.4
      Log Koc:  2.657 

 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 = 1.917 (BCF = 82.59)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.81  hours
    Half-Life from Model Lake :      303.7  hours   (12.66 days)

 Removal In Wastewater Treatment:
    Total removal:              24.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.64  percent
    Total to Air:                2.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0441          2.78         1000       
   Water     5.16            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 4e+003 hr

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