ChemSpider 2D Image | Baeocystin | C11H15N2O4P

Baeocystin

  • Molecular FormulaC11H15N2O4P
  • Average mass270.222 Da
  • Monoisotopic mass270.076935 Da
  • ChemSpider ID141741

More details:






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

1H-Indol-4-ol, 3-[2-(methylamino)ethyl]-, dihydrogen phosphate (ester) [ACD/Index Name]
21420-58-6 [RN]
3-[2-(Methylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate [ACD/IUPAC Name]
3-[2-(Methylamino)ethyl]-1H-indol-4-yldihydrogenphosphat [German] [ACD/IUPAC Name]
4-Phosphoryloxy-N-methyltryptamine
Baeocystin [Wiki]
Dihydrogénophosphate de 3-[2-(méthylamino)éthyl]-1H-indol-4-yle [French] [ACD/IUPAC Name]
[3-(2-methylaminoethyl)-1H-indol-4-yl] dihydrogen phosphate
11044-29-4 [RN]
1H-Indol-4-ol, 3-(2-(methylamino)ethyl)-, dihydrogen phosphate (ester)
More...

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

22KW205WF2 [DBID]
UNII:22KW205WF2 [DBID]
UNII-22KW205WF2 [DBID]
  • Miscellaneous
    • Chemical Class:

      A tryptamine alkaloid that is <element>N</element>-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. ChEBI CHEBI:139505

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

Density: 1.4±0.1 g/cm3
Boiling Point: 538.2±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.3±32.3 °C
Index of Refraction: 1.653
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 186.7±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  3.905e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.518E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -17.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8274
   Biowin2 (Non-Linear Model)     :   0.7023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0315
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4563
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 18.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  7.57E+005 
   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 = 276.3777 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.864 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    :  105.2
      Log Koc:  2.022 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+016  hours   (8.201E+014 days)
    Half-Life from Model Lake : 2.147E+017  hours   (8.946E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.19e-009       0.929        1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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