ChemSpider 2D Image | (4-{[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl}-1-piperazinyl)(2-furyl)methanone | C25H25N7O3

(4-{[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl}-1-piperazinyl)(2-furyl)methanone

  • Molecular FormulaC25H25N7O3
  • Average mass471.511 Da
  • Monoisotopic mass471.201874 Da
  • ChemSpider ID1233489

More details:

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

(4-{[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]methyl}-1-piperazinyl)(2-furyl)methanone
[4-({4-Amino-6-[(4-phenoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1-piperazinyl](2-furyl)methanon [German] [ACD/IUPAC Name]
[4-({4-Amino-6-[(4-phenoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1-piperazinyl](2-furyl)methanone [ACD/IUPAC Name]
[4-({4-Amino-6-[(4-phénoxyphényl)amino]-1,3,5-triazin-2-yl}méthyl)-1-pipérazinyl](2-furyl)méthanone [French] [ACD/IUPAC Name]
[4-({4-Amino-6-[(4-phenoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)piperazin-1-yl](2-furyl)methanone
Methanone, [4-[[4-amino-6-[(4-phenoxyphenyl)amino]-1,3,5-triazin-2-yl]methyl]-1-piperazinyl]-2-furanyl- [ACD/Index Name]
[4-({4-amino-6-[(4-phenoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)piperazin-1-yl](furan-2-yl)methanone
{4-[4-Amino-6-(4-phenoxy-phenylamino)-[1,3,5]triazin-2-ylmethyl]-piperazin-1-yl}-furan-2-yl-methanone
6-{[4-(2-furoyl)piperazin-1-yl]methyl}-N-(4-phenoxyphenyl)-1,3,5-triazine-2,4-diamine
piperazine, 1-[[4-amino-6-[(4-phenoxyphenyl)amino]-1,3,5-triazin-2-yl]methyl]-4-(2-furanylcarbonyl)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 712.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.7±35.7 °C
Index of Refraction: 1.684
Molar Refractivity: 131.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 42.28
ACD/KOC (pH 5.5): 491.39
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.37
ACD/KOC (pH 7.4): 550.51
Polar Surface Area: 123 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 345.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-015  (Modified Grain method)
    Subcooled liquid VP: 2.22E-012 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):  4.936
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.02 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 :   2.99E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.545E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -19.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3300
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5303
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6769
 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):  2.96E-010 Pa (2.22E-012 mm Hg)
  Log Koa (Koawin est  ): 22.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  1.1E+010 
   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 = 309.3597 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.894 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.404E+005
      Log Koc:  5.733 

 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 = 1.093 (BCF = 12.39)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.252E+018  hours   (1.772E+017 days)
    Half-Life from Model Lake : 4.639E+019  hours   (1.933E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       6.03e-010       0.83         1000       
   Water     9.05            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 5.62e+003 hr

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