ChemSpider 2D Image | Ethyl oxo(10H-phenothiazin-10-yl)acetate | C16H13NO3S

Ethyl oxo(10H-phenothiazin-10-yl)acetate

  • Molecular FormulaC16H13NO3S
  • Average mass299.344 Da
  • Monoisotopic mass299.061615 Da
  • ChemSpider ID2149430

More details:

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

10H-Phenothiazine-10-acetic acid, α-oxo-, ethyl ester [ACD/Index Name]
ethyl 2-oxo-2-(10H-phenothiazin-10-yl)acetate
ethyl 2-oxo-2-(phenothiazin-10-yl)acetate
Ethyl oxo(10H-phenothiazin-10-yl)acetate [ACD/IUPAC Name]
Ethyl-oxo(10H-phenothiazin-10-yl)acetat [German] [ACD/IUPAC Name]
Oxo(10H-phénothiazin-10-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
Oxo-phenothiazin-10-yl-acetic acid ethyl ester
101274-33-3 [RN]
AC1MFNV1
AGN-PC-0KMB55
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05924416 [DBID]
EU-0006670 [DBID]
ZINC02270150 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 429.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.6±26.8 °C
    Index of Refraction: 1.643
    Molar Refractivity: 81.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 411.46
    ACD/KOC (pH 5.5): 2587.84
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 411.46
    ACD/KOC (pH 7.4): 2587.84
    Polar Surface Area: 72 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 224.4±3.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  20.84
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.651E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -9.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9894
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4075
   Biowin6 (MITI Non-Linear Model):   0.2020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3770
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.0341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9131 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  759.2
      Log Koc:  2.880 

 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 = 0.800 (BCF = 6.315)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.452E+007  hours   (2.688E+006 days)
    Half-Life from Model Lake : 7.039E+008  hours   (2.933E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00029         15.2         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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