ChemSpider 2D Image | N-(Naphtho[1,2-d][1,3]thiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide | C21H12N2O3S

N-(Naphtho[1,2-d][1,3]thiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide

  • Molecular FormulaC21H12N2O3S
  • Average mass372.397 Da
  • Monoisotopic mass372.056854 Da
  • ChemSpider ID2872510

More details:

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

4H-1-Benzopyran-2-carboxamide, N-(naphtho[1,2-d]thiazol-2-yl)-4-oxo- [ACD/Index Name]
N-(Naphtho[1,2-d][1,3]thiazol-2-yl)-4-oxo-4H-chromen-2-carboxamid [German] [ACD/IUPAC Name]
N-(Naphtho[1,2-d][1,3]thiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide [ACD/IUPAC Name]
N-(Naphto[1,2-d][1,3]thiazol-2-yl)-4-oxo-4H-chromène-2-carboxamide [French] [ACD/IUPAC Name]
361478-70-8 [RN]
N-(naphtho[1,2-d]thiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
N-{naphtho[1,2-d][1,3]thiazol-2-yl}-4-oxo-4H-chromene-2-carboxamide
N-benzo[e][1,3]benzothiazol-2-yl-4-oxochromene-2-carboxamide

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

ChemDiv1_004617 [DBID]
ZINC04079262 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.812
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 458.02
    ACD/KOC (pH 5.5): 2794.22
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 457.90
    ACD/KOC (pH 7.4): 2793.53
    Polar Surface Area: 97 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 83.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.09665
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34003 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -16.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9191
   Biowin2 (Non-Linear Model)     :   0.9009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2414  (months      )
   Biowin4 (Primary Survey Model) :   3.5708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1322
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9735
 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):  2.84E-009 Pa (2.13E-011 mm Hg)
  Log Koa (Koawin est  ): 20.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  4.36E+007 
   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 = 207.4568 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   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    :  8.569E+004
      Log Koc:  4.933 

 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 = 1.671 (BCF = 46.83)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.538E+014  hours   (2.308E+013 days)
    Half-Life from Model Lake : 6.042E+015  hours   (2.517E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       7.35e-007       1.19         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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