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Search term: MF = 'C_{19}H_{13}NO_{4}S'
ChemSpider 2D Image | Ethyl [(1-cyano-9,10-dioxo-9,10-dihydro-2-anthracenyl)sulfanyl]acetate | C19H13NO4S

Ethyl [(1-cyano-9,10-dioxo-9,10-dihydro-2-anthracenyl)sulfanyl]acetate

  • Molecular FormulaC19H13NO4S
  • Average mass351.376 Da
  • Monoisotopic mass351.056519 Da
  • ChemSpider ID2031168

More details:

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

[(1-Cyano-9,10-dioxo-9,10-dihydro-2-anthracényl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1-cyano-9,10-dihydro-9,10-dioxo-2-anthracenyl)thio]-, ethyl ester [ACD/Index Name]
Ethyl [(1-cyano-9,10-dioxo-9,10-dihydro-2-anthracenyl)sulfanyl]acetate [ACD/IUPAC Name]
Ethyl-[(1-cyan-9,10-dioxo-9,10-dihydro-2-anthracenyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
681464-39-1 [RN]
AC1MCPT6
AGN-PC-0KKHAP
AKOS004905260
ethyl ((1-cyano-9,10-dioxo-9,10-dihydroanthracen-2-yl)thio)acetate
ethyl ((1-cyano-9,10-dioxo-9,10-dihydroanthracen-2-yl)thio)acetate (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03845260 [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: 577.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 303.0±30.1 °C
    Index of Refraction: 1.660
    Molar Refractivity: 91.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 455.15
    ACD/KOC (pH 5.5): 2781.71
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 455.15
    ACD/KOC (pH 7.4): 2781.71
    Polar Surface Area: 110 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 69.8±5.0 dyne/cm
    Molar Volume: 248.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  0.2508
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0751
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4662
   Biowin6 (MITI Non-Linear Model):   0.1582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3760
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  7.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5222 E-12 cm3/molecule-sec
      Half-Life =     1.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  330.6
      Log Koc:  2.519 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.173 (BCF = 14.91)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.878E+011  hours   (1.616E+010 days)
    Half-Life from Model Lake : 4.231E+012  hours   (1.763E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       2.55e-006       46.5         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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