ChemSpider 2D Image | Agatoxin 489 | C26H47N7O2

Agatoxin 489

  • Molecular FormulaC26H47N7O2
  • Average mass489.697 Da
  • Monoisotopic mass489.379120 Da
  • ChemSpider ID115840

More details:

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

128549-96-2 [RN]
1H-Indole-3-acetamide, N-(20-amino-4-hydroxy-4,8,12,17-tetraazaeicos-1-yl)- [ACD/Index Name]
AG 489
Agatoxin 489
N-(20-Amino-4-hydroxy-4,8,12,17-tetraazaeicos-1-yl)-1H-indole-3-acetamide
N-(20-Amino-4-hydroxy-4,8,12,17-tetraazaicos-1-yl)-2-(1H-indol-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(20-Amino-4-hydroxy-4,8,12,17-tetraazaicos-1-yl)-2-(1H-indol-3-yl)acetamide [ACD/IUPAC Name]
N-(20-Amino-4-hydroxy-4,8,12,17-tétraazaicos-1-yl)-2-(1H-indol-3-yl)acétamide [French] [ACD/IUPAC Name]
??-Agatoxin
a-Agatoxin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-489 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Amide; Spider Toxin; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D2626

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

Density: 1.1±0.1 g/cm3
Boiling Point: 746.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.2±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -5.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 439.6±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-022  (Modified Grain method)
    Subcooled liquid VP: 4.41E-019 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):  253.5
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -30.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3945
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0857  (months      )
   Biowin4 (Primary Survey Model) :   3.4512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7943
 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):  5.88E-017 Pa (4.41E-019 mm Hg)
  Log Koa (Koawin est  ): 31.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+010 
       Octanol/air (Koa) model:  6.19E+018 
   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 = 591.5452 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.019 Min
   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    :  5.213E+007
      Log Koc:  7.717 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.28E+029  hours   (1.367E+028 days)
    Half-Life from Model Lake : 3.578E+030  hours   (1.491E+029 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.62e-013       0.434        1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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