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Search term: MF = 'C_{16}H_{19}N_{5}O_{3}'
ChemSpider 2D Image | 4-[(1,3-Benzodioxol-5-yloxy)methyl]-6-(1-piperidinyl)-1,3,5-triazin-2-amine | C16H19N5O3

4-[(1,3-Benzodioxol-5-yloxy)methyl]-6-(1-piperidinyl)-1,3,5-triazin-2-amine

  • Molecular FormulaC16H19N5O3
  • Average mass329.354 Da
  • Monoisotopic mass329.148804 Da
  • ChemSpider ID4471387

More details:

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

1,3,5-Triazin-2-amine, 4-[(1,3-benzodioxol-5-yloxy)methyl]-6-(1-piperidinyl)- [ACD/Index Name]
4-[(1,3-Benzodioxol-5-yloxy)methyl]-6-(1-piperidinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-[(1,3-Benzodioxol-5-yloxy)methyl]-6-(1-piperidinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-[(1,3-Benzodioxol-5-yloxy)méthyl]-6-(1-pipéridinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
4-(1,3-benzodioxol-5-yloxymethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
4-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxymethyl)-6-piperidyl-1,3,5-triazine-2-ylamine
4-[(1,3-benzodioxol-5-yloxy)methyl]-6-(1-piperidinyl)-1,3,5-triazin-2-ylamine
4-[(1,3-benzodioxol-5-yloxy)methyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
4-[(1,3-benzodioxol-5-yloxy)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
4-[(2H-1,3-benzodioxol-5-yloxy)methyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4144/0176576 [DBID]
ZINC06668159 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 587.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.1±30.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 3.74
    ACD/KOC (pH 5.5): 78.60
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.86
    ACD/KOC (pH 7.4): 123.15
    Polar Surface Area: 96 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 71.1±3.0 dyne/cm
    Molar Volume: 239.5±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-007 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):  234.7
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1848.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Triazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -8.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8808
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8097  (months      )
   Biowin4 (Primary Survey Model) :   2.8894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3146
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 10.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.7532 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.209 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.425000 E-17 cm3/molecule-sec
      Half-Life =     0.136 Days (at 7E11 mol/cm3)
      Half-Life =      3.265 Hrs
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.51
      Log Koc:  1.097 

 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 = 0.373 (BCF = 2.363)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.337E+007  hours   (1.807E+006 days)
    Half-Life from Model Lake : 4.731E+008  hours   (1.971E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00203         0.604        1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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