ChemSpider 2D Image | 5,5-Dimethyl-6-(sulfinooxy)-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinolin-5-ium | C12H15N2O3S

5,5-Dimethyl-6-(sulfinooxy)-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinolin-5-ium

  • Molecular FormulaC12H15N2O3S
  • Average mass267.324 Da
  • Monoisotopic mass267.079803 Da
  • ChemSpider ID4474818
  • Charge - Charge


More details:






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

5,5-Dimethyl-6-(sulfinooxy)-1,3,4,5-tetrahydropyrrolo[4,3,2-de]chinolin-5-ium [German] [ACD/IUPAC Name]
5,5-Diméthyl-6-(sulfinooxy)-1,3,4,5-tétrahydropyrrolo[4,3,2-de]quinoléin-5-ium [French] [ACD/IUPAC Name]
5,5-Dimethyl-6-(sulfinooxy)-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinolin-5-ium [ACD/IUPAC Name]
Pyrrolo[4,3,2-de]quinolinium, 1,3,4,5-tetrahydro-5,5-dimethyl-6-(sulfinooxy)- [ACD/Index Name]
Bufothionine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -4.02
ACD/LogD (pH 5.5): -2.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 82 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-017  (Modified Grain method)
    Subcooled liquid VP: 3.75E-014 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: -4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.499 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.821E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.84  (KowWin est)
  Log Kaw used:  -19.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6749
   Biowin2 (Non-Linear Model)     :   0.4476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1029
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2889
 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):  5E-012 Pa (3.75E-014 mm Hg)
  Log Koa (Koawin est  ): 14.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E+005 
       Octanol/air (Koa) model:  233 
   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 = 191.4403 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   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    :  7313
      Log Koc:  3.864 

 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: -4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+018  hours   (1.072E+017 days)
    Half-Life from Model Lake : 2.807E+019  hours   (1.17E+018 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       2.31e-007       1.34         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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