ChemSpider 2D Image | 6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-N-(3,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine | C24H29N7O2

6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-N-(3,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC24H29N7O2
  • Average mass447.533 Da
  • Monoisotopic mass447.238281 Da
  • ChemSpider ID1231294

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

1,3,5-Triazine-2,4-diamine, 6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-N2-(3,4-dimethylphenyl)- [ACD/Index Name]
6-((4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methyl)-N2-(3,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-N-(3,4-dimethylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-N-(3,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]méthyl}-N-(3,4-diméthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
(4-amino-6-{[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]methyl}(1,3,5-triazin-2-yl))(3,4-dimethylphenyl)amine
1,3,5-triazine-2,4-diamine, 6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-N-(3,4-dimethylphenyl)-
6-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-ylmethyl)-N-(3,4-dimethyl-phenyl)-[1,3,5]triazine-2,4-diamine
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
6-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-N-(3,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12814243 [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: 669.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 358.6±34.3 °C
    Index of Refraction: 1.682
    Molar Refractivity: 127.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 5.21
    ACD/KOC (pH 5.5): 63.72
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 36.71
    ACD/KOC (pH 7.4): 449.26
    Polar Surface Area: 102 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 71.7±3.0 dyne/cm
    Molar Volume: 336.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-014  (Modified Grain method)
    Subcooled liquid VP: 3.98E-011 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):  10.06
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.584E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -18.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0392
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9189  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3689  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4776
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5223
 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):  5.31E-009 Pa (3.98E-011 mm Hg)
  Log Koa (Koawin est  ): 22.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  6.15E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.5683 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.518 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.778E+005
      Log Koc:  5.577 

 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 = 1.860 (BCF = 72.45)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.311E+017  hours   (9.628E+015 days)
    Half-Life from Model Lake : 2.521E+018  hours   (1.05E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       3.78e-010       0.651        1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.88e+003 hr

    Click to predict properties on the Chemicalize site


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