ChemSpider 2D Image | lissoclinotoxin A | C9H11NO2S3

lissoclinotoxin A

  • Molecular FormulaC9H11NO2S3
  • Average mass261.384 Da
  • Monoisotopic mass260.995178 Da
  • ChemSpider ID9952130

More details:

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

1,2,3-Benzotrithiol-4-ol, 7-(2-aminoethyl)-5-methoxy- [ACD/Index Name]
7-(2-Aminoethyl)-5-methoxy-1,2,3-benzotrithiol-4-ol [ACD/IUPAC Name]
7-(2-Aminoethyl)-5-methoxy-1,2,3-benzotrithiol-4-ol [German] [ACD/IUPAC Name]
7-(2-Aminoéthyl)-5-méthoxy-1,2,3-benzotrithiol-4-ol [French] [ACD/IUPAC Name]
lissoclinotoxin A
1027046-37-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 465.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 235.0±31.5 °C
Index of Refraction: 1.737
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.65
Polar Surface Area: 131 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 175.9±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-006 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):  1.846e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6831.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -10.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0793
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2296
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0013
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 629.4556 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.235 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5298
      Log Koc:  3.724 

 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 = 0.249 (BCF = 1.773)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+009  hours   (1.252E+008 days)
    Half-Life from Model Lake : 3.278E+010  hours   (1.366E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.21e-006       0.408        1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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