ChemSpider 2D Image | lissoclinotoxin C | C11H17NO2S2

lissoclinotoxin C

  • Molecular FormulaC11H17NO2S2
  • Average mass259.388 Da
  • Monoisotopic mass259.070068 Da
  • ChemSpider ID8598126

More details:

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

5-(2-Aminoethyl)-2-methoxy-3,4-bis(methylsulfanyl)phenol [ACD/IUPAC Name]
5-(2-Aminoethyl)-2-methoxy-3,4-bis(methylsulfanyl)phenol [German] [ACD/IUPAC Name]
5-(2-Aminoéthyl)-2-méthoxy-3,4-bis(méthylsulfanyl)phénol [French] [ACD/IUPAC Name]
lissoclinotoxin C
Phenol, 5-(2-aminoethyl)-2-methoxy-3,4-bis(methylthio)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 395.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 192.7±27.9 °C
Index of Refraction: 1.624
Molar Refractivity: 72.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.97
Polar Surface Area: 106 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 206.1±5.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  5255
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3657.6 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 :   4.25E-015  atm-m3/mole
   Group Method:   4.15E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -12.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0803
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2364
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8422
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 14.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.9240 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8797
      Log Koc:  3.944 

 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 = 0.751 (BCF = 5.633)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.272E+010  hours   (9.467E+008 days)
    Half-Life from Model Lake : 2.479E+011  hours   (1.033E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       5.33e-007       1.09         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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