ChemSpider 2D Image | [(1-Carbamoyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)sulfanyl]acetic acid | C17H11NO5S

[(1-Carbamoyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)sulfanyl]acetic acid

  • Molecular FormulaC17H11NO5S
  • Average mass341.338 Da
  • Monoisotopic mass341.035797 Da
  • ChemSpider ID2031188

More details:

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

[(1-Carbamoyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(1-Carbamoyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[1-(aminocarbonyl)-9,10-dihydro-9,10-dioxo-2-anthracenyl]thio]- [ACD/Index Name]
Acide [(1-carbamoyl-9,10-dioxo-9,10-dihydro-2-anthracényl)sulfanyl]acétique [French] [ACD/IUPAC Name]
((1-(aminocarbonyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl)thio)acetic acid
((1-(aminocarbonyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl)thio)acetic acid (en)
2-((1-carbamoyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)thio)acetic acid
2-(1-carbamoyl-9,10-dioxoanthracen-2-yl)sulfanylacetic acid
681464-55-1 [RN]
AC1MCPTQ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 592.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 312.0±30.1 °C
    Index of Refraction: 1.737
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.66
    ACD/LogD (pH 7.4): -1.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 140 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 90.2±5.0 dyne/cm
    Molar Volume: 214.5±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-013  (Modified Grain method)
    Subcooled liquid VP: 6.41E-011 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):  108.9
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.052E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -19.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8815
   Biowin2 (Non-Linear Model)     :   0.6434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3386
   Biowin6 (MITI Non-Linear Model):   0.0765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8754
 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):  8.55E-009 Pa (6.41E-011 mm Hg)
  Log Koa (Koawin est  ): 20.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  351 
       Octanol/air (Koa) model:  1.4E+008 
   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 =  13.1362 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.771 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    :  17.6
      Log Koc:  1.246 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.822E+018  hours   (1.593E+017 days)
    Half-Life from Model Lake :  4.17E+019  hours   (1.737E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.28e-011       19.5         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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