ChemSpider 2D Image | 1-(Ethylsulfanyl)-N-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxamide | C18H15NO3S

1-(Ethylsulfanyl)-N-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxamide

  • Molecular FormulaC18H15NO3S
  • Average mass325.382 Da
  • Monoisotopic mass325.077271 Da
  • ChemSpider ID544339

More details:

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

1-(Ethylsulfanyl)-N-methyl-9,10-dioxo-9,10-dihydro-2-anthracencarboxamid [German] [ACD/IUPAC Name]
1-(Ethylsulfanyl)-N-methyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxamide [ACD/IUPAC Name]
1-(Éthylsulfanyl)-N-méthyl-9,10-dioxo-9,10-dihydro-2-anthracènecarboxamide [French] [ACD/IUPAC Name]
2-Anthracenecarboxamide, 1-(ethylthio)-9,10-dihydro-N-methyl-9,10-dioxo- [ACD/Index Name]
(1-ethylthio-9,10-dioxo(2-anthryl))-N-methylcarboxamide
1-(ethylsulfanyl)-N-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
1-Ethylsulfanyl-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methylamide
1-ethylsulfanyl-N-methyl-9,10-dioxoanthracene-2-carboxamide
442631-25-6 [RN]

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

A2689/0114613 [DBID]
MLS000519530 [DBID]
SMR000129949 [DBID]
ZINC04573249 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 515.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.6±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.90
ACD/KOC (pH 5.5): 1918.71
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.90
ACD/KOC (pH 7.4): 1918.71
Polar Surface Area: 89 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 240.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.71E-009 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):  0.5186
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8164
   Biowin2 (Non-Linear Model)     :   0.5433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2058
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2213
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 17.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  2.42E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6624 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  505.4
      Log Koc:  2.704 

 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 = 1.268 (BCF = 18.55)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.515E+012  hours   (3.964E+011 days)
    Half-Life from Model Lake : 1.038E+014  hours   (4.325E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       4.09e-007       13.8         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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