ChemSpider 2D Image | 1-{2-[(4-Butylphenyl)amino]ethyl}-3,4,7,9-tetramethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione | C23H31N7O2

1-{2-[(4-Butylphenyl)amino]ethyl}-3,4,7,9-tetramethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione

  • Molecular FormulaC23H31N7O2
  • Average mass437.538 Da
  • Monoisotopic mass437.253937 Da
  • ChemSpider ID21041098

More details:

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

[1,2,4]Triazino[3,4-f]purine-6,8(7H,9H)-dione, 1-[2-[(4-butylphenyl)amino]ethyl]-1,4-dihydro-3,4,7,9-tetramethyl- [ACD/Index Name]
1-{2-[(4-Butylphenyl)amino]ethyl}-3,4,7,9-tetramethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purin-6,8(7H,9H)-dion [German] [ACD/IUPAC Name]
1-{2-[(4-Butylphenyl)amino]ethyl}-3,4,7,9-tetramethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [ACD/IUPAC Name]
1-{2-[(4-Butylphényl)amino]éthyl}-3,4,7,9-tétraméthyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione [French] [ACD/IUPAC Name]
1-(2-((4-butylphenyl)amino)ethyl)-3,4,7,9-tetramethyl-7,9-dihydro-[1,2,4]triazino[3,4-f]purine-6,8(1H,4H)-dione
1-{2-[(4-butylphenyl)amino]ethyl}-3,4,7,9-tetramethyl-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purine-6,8-dione
923167-76-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 636.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.5±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 251.42
ACD/KOC (pH 5.5): 1697.34
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.59
ACD/KOC (pH 7.4): 2157.60
Polar Surface Area: 86 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 336.0±7.0 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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-016  (Modified Grain method)
    Subcooled liquid VP: 6.75E-013 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):  0.1019
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022384 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4686
   Biowin2 (Non-Linear Model)     :   0.0635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5579
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5174
 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):  9E-011 Pa (6.75E-013 mm Hg)
  Log Koa (Koawin est  ): 19.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+004 
       Octanol/air (Koa) model:  5.33E+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 = 118.0529 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   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    :  2.587E+004
      Log Koc:  4.413 

 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 = 3.126 (BCF = 1337)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+013  hours   (4.86E+011 days)
    Half-Life from Model Lake : 1.272E+014  hours   (5.302E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00181         2.17         1000       
   Water     8.37            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  17.9            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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