ChemSpider 2D Image | Hydroxy Triamterene | C12H11N7O

Hydroxy Triamterene

  • Molecular FormulaC12H11N7O
  • Average mass269.262 Da
  • Monoisotopic mass269.102509 Da
  • ChemSpider ID10441055

More details:

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

1226-52-4 [RN]
4-(2,4,7-Triamino-6-pteridinyl)phenol [ACD/IUPAC Name]
4-(2,4,7-Triamino-6-pteridinyl)phenol [German] [ACD/IUPAC Name]
4-(2,4,7-Triamino-6-ptéridinyl)phénol [French] [ACD/IUPAC Name]
Hydroxy Triamterene
Phenol, 4-(2,4,7-triamino-6-pteridinyl)- [ACD/Index Name]
P-HYDROXYTRIAMTERENE
4-HYDROXY TRIAMTERENE

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

YPP1C921EF [DBID]
UNII:YPP1C921EF [DBID]
UNII-YPP1C921EF [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 622.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 330.4±34.3 °C
    Index of Refraction: 1.867
    Molar Refractivity: 75.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 7
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.43
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 31.80
    Polar Surface Area: 150 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 120.7±3.0 dyne/cm
    Molar Volume: 167.0±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) =  0.32
    Log Kow (Exper. database match) =  0.92
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    Subcooled liquid VP: 2.81E-010 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):  1.149e+004
       log Kow used: 0.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.892 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.242E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (exp database)
  Log Kaw used:  -20.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0339
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4649
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2984
 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):  3.75E-008 Pa (2.81E-010 mm Hg)
  Log Koa (Koawin est  ): 21.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.1 
       Octanol/air (Koa) model:  2.59E+008 
   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 = 223.9489 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   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    :  5847
      Log Koc:  3.767 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  1.93E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.978E+018  hours   (2.074E+017 days)
    Half-Life from Model Lake :  5.43E+019  hours   (2.263E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.22e-011       1.15         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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