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Search term: MF = 'C_{19}H_{13}NO_{4}S'
ChemSpider 2D Image | N-(4-Oxo-4H-thieno[3,4-c]chromen-3-yl)-2-phenoxyacetamide | C19H13NO4S

N-(4-Oxo-4H-thieno[3,4-c]chromen-3-yl)-2-phenoxyacetamide

  • Molecular FormulaC19H13NO4S
  • Average mass351.376 Da
  • Monoisotopic mass351.056519 Da
  • ChemSpider ID1045928

More details:

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

Acetamide, N-(4-oxo-4H-thieno[3,4-c][1]benzopyran-3-yl)-2-phenoxy- [ACD/Index Name]
N-(4-Oxo-4H-thieno[3,4-c]chromen-3-yl)-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-(4-Oxo-4H-thieno[3,4-c]chromen-3-yl)-2-phenoxyacetamide [ACD/IUPAC Name]
N-(4-Oxo-4H-thiéno[3,4-c]chromén-3-yl)-2-phénoxyacétamide [French] [ACD/IUPAC Name]
717859-03-5 [RN]
MFCD06004317
N-(4-Oxo-4H-5-oxa-2-thia-cyclopenta[a]naphthalen-3-yl)-2-phenoxy-acetamide
N-(4-oxothieno[3,4-c]chromen-3-yl)-2-phenoxyacetamide
N-(4-oxothiopheno[3,4-c]chromen-3-yl)-2-phenoxyacetamide

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

ZINC01053934 [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: 639.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.6±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1033.01
    ACD/KOC (pH 5.5): 5001.43
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1032.99
    ACD/KOC (pH 7.4): 5001.38
    Polar Surface Area: 93 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 244.6±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1.28E-010 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):  2.61
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.997E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2246
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4640
   Biowin6 (MITI Non-Linear Model):   0.2087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0921
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 14.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  30.8 
   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 =  36.1602 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.550 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    :  3810
      Log Koc:  3.581 

 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 = 1.335 (BCF = 21.63)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+010  hours   (5.361E+008 days)
    Half-Life from Model Lake : 1.404E+011  hours   (5.848E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.00799         7.1          1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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