ChemSpider 2D Image | 2,6,7-Triphenyl-4-pteridinamine | C24H17N5

2,6,7-Triphenyl-4-pteridinamine

  • Molecular FormulaC24H17N5
  • Average mass375.425 Da
  • Monoisotopic mass375.148407 Da
  • ChemSpider ID201181

More details:

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

2,6,7-Triphenyl-4-pteridinamin [German] [ACD/IUPAC Name]
2,6,7-Triphenyl-4-pteridinamine [ACD/IUPAC Name]
2,6,7-Triphényl-4-ptéridinamine [French] [ACD/IUPAC Name]
4-Pteridinamine, 2,6,7-triphenyl- [ACD/Index Name]
18181-94-7 [RN]
2,6,7-triphenylpteridin-4-amine
21263-41-2 [RN]
pyrido(4',3':4,5)imidazo(1,2-c)(1,2,3)benzotriazine

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

NSC26384 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1340.59
ACD/KOC (pH 5.5): 6013.66
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1351.13
ACD/KOC (pH 7.4): 6060.93
Polar Surface Area: 78 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 294.6±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-014  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.6903
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.337E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -14.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.7627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4392
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2186
 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):  3.65E-009 Pa (2.74E-011 mm Hg)
  Log Koa (Koawin est  ): 19.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  821 
       Octanol/air (Koa) model:  6.85E+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 =  23.3113 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.506 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    :  1.964E+006
      Log Koc:  6.293 

 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 = 2.725 (BCF = 530.6)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.593E+013  hours   (1.914E+012 days)
    Half-Life from Model Lake :  5.01E+014  hours   (2.088E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       1.02e-005       11           1000       
   Water     10.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.78            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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