ChemSpider 2D Image | MFCD02167148 | C25H25NO4S

MFCD02167148

  • Molecular FormulaC25H25NO4S
  • Average mass435.535 Da
  • Monoisotopic mass435.150421 Da
  • ChemSpider ID1285880

More details:

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

2-Méthylpropanoate de 3-(1,3-benzothiazol-2-yl)-6-éthyl-2-isopropyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-6-ethyl-2-isopropyl-4-oxo-4H-chromen-7-yl 2-methylpropanoate [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-6-ethyl-2-isopropyl-4-oxo-4H-chromen-7-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
MFCD02167148
Propanoic acid, 2-methyl-, 3-(2-benzothiazolyl)-6-ethyl-2-(1-methylethyl)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-propan-2-ylchromen-7-yl] 2-methylpropanoate
3-(1,3-benzothiazol-2-yl)-2-isopropyl-4-oxo-6-ethyl-4h-chromen-7-yl 2-methylpropionate
3-(1,3-BENZOTHIAZOL-2-YL)-6-ET-2-ISOPROPYL-4-OXO-4H-CHROMEN-7-YL 2-ME-PROPANOATE
3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl 2-methylpropanoate
3-(benzo[d]thiazol-2-yl)-6-ethyl-2-isopropyl-4-oxo-4H-chromen-7-yl isobutyrate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 576.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.6±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 122.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 14044.84
    ACD/KOC (pH 5.5): 32387.64
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 14044.96
    ACD/KOC (pH 7.4): 32387.93
    Polar Surface Area: 94 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 350.0±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-012  (Modified Grain method)
    Subcooled liquid VP: 9.33E-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):  0.003599
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.134E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -11.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9078
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2214  (months      )
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0326
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6299
 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):  1.24E-007 Pa (9.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  1.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0238 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.951E+005
      Log Koc:  5.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.581E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.108  days   
  Kb Half-Life at pH 7:      31.080  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.607 (BCF = 4043)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.683E+009  hours   (2.368E+008 days)
    Half-Life from Model Lake :   6.2E+010  hours   (2.583E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.000625        0.361        1000       
   Water     1.5             1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 5.65e+003 hr

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