ChemSpider 2D Image | 7-{[4-Amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino}-3-phenyl-2H-chromen-2-one | C22H22N6O2

7-{[4-Amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino}-3-phenyl-2H-chromen-2-one

  • Molecular FormulaC22H22N6O2
  • Average mass402.449 Da
  • Monoisotopic mass402.180420 Da
  • ChemSpider ID550472

More details:

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

2H-1-Benzopyran-2-one, 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenyl- [ACD/Index Name]
7-[[4-Amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenyl-2H-1-benzopyran-2-one
7-{[4-Amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino}-3-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{[4-Amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino}-3-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
7-{[4-Amino-6-(diéthylamino)-1,3,5-triazin-2-yl]amino}-3-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
T66 BOVJ DR& IM- BT6N CN ENJ DZ FN2&2 [WLN]
3-Phenyl-7-(2-amino-4-diethylamino-1,3,5-triazin-6-yl)aminocoumarin
6909-59-7 [RN]
7-([4-Amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino)-3-phenyl-2H-chromen-2-one
7-(4-Amino-6-diethylamino-[1,3,5]triazin-2-ylamino)-3-phenyl-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01056962 [DBID]
ZINC00753175 [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: 660.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.2±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 136.35
ACD/KOC (pH 5.5): 1040.79
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.79
ACD/KOC (pH 7.4): 1578.52
Polar Surface Area: 106 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 298.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  0.1084
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.523E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -13.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1950
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7014  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2533
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4268
 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):  7.87E-009 Pa (5.9E-011 mm Hg)
  Log Koa (Koawin est  ): 18.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  1.95E+006 
   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 = 192.7167 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.917E+005
      Log Koc:  5.283 

 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 = 2.979 (BCF = 953.8)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.457E+012  hours   (1.024E+011 days)
    Half-Life from Model Lake : 2.681E+013  hours   (1.117E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       1.76e-005       0.6          1000       
   Water     2.57            4.32e+003    1000       
   Soil      78.6            8.64e+003    1000       
   Sediment  18.8            3.89e+004    0          
     Persistence Time: 9.98e+003 hr

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