ChemSpider 2D Image | ANATOXIN A(S) | C7H17N4O4P

ANATOXIN A(S)

  • Molecular FormulaC7H17N4O4P
  • Average mass252.208 Da
  • Monoisotopic mass252.098740 Da
  • ChemSpider ID102921
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5S)-5-[(Dimethylamino)methyl]-1-{[hydroxy(methoxy)phosphoryl]oxy}-4,5-dihydro-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
(5S)-5-[(Dimethylamino)methyl]-1-{[hydroxy(methoxy)phosphoryl]oxy}-4,5-dihydro-1H-imidazol-2-amine [ACD/IUPAC Name]
(5S)-5-[(Diméthylamino)méthyl]-1-{[hydroxy(méthoxy)phosphoryl]oxy}-4,5-dihydro-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
103170-78-1 [RN]
1H-Imidazole-5-methanamine, 2-amino-4,5-dihydro-1-[(hydroxymethoxyphosphinyl)oxy]-N,N-dimethyl-, (5S)- [ACD/Index Name]
ANATOXIN A(S)
(5S)-2-Amino-1-((hydroxymethoxyphosphinyl)oxy)-N,N-dimethyl-4,5-dihydro-1H-Imidazole-5-methanamine
[(5S)-2-amino-5-(dimethylaminomethyl)-4,5-dihydroimidazol-1-yl] methyl hydrogen phosphate
1H-Imidazole-5-methanamine, 2-amino-4,5-dihydro-1-((hydroxymethoxyphosphinyl)oxy)-N,N-dimethyl-, (5S)-
anatoxin-a(s)
More...

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

4258P76E76 [DBID]
UNII:4258P76E76 [DBID]
UNII-4258P76E76 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 361.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.7±6.0 kJ/mol
Flash Point: 172.6±25.7 °C
Index of Refraction: 1.592
Molar Refractivity: 55.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.72
ACD/LogD (pH 5.5): -4.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 165.3±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) =  -3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 3.82E-007 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):  1e+006
       log Kow used: -3.84 (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 :   1.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.418E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.84  (KowWin est)
  Log Kaw used:  -18.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4222
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0402
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5321
 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):  5.09E-005 Pa (3.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0589 
       Octanol/air (Koa) model:  45.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3461 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  685.2
      Log Koc:  2.836 

 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: -3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.92E+016  hours   (2.05E+015 days)
    Half-Life from Model Lake : 5.367E+017  hours   (2.236E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.61e-013       1.37         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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