ChemSpider 2D Image | N-[3-(3,4-Dimethoxyphenyl)-4-oxo-4H-thiochromen-2-yl]-4-(2-methyl-2-propanyl)benzamide | C28H27NO4S

N-[3-(3,4-Dimethoxyphenyl)-4-oxo-4H-thiochromen-2-yl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC28H27NO4S
  • Average mass473.583 Da
  • Monoisotopic mass473.166077 Da
  • ChemSpider ID4054907

More details:

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

Benzamide, N-[3-(3,4-dimethoxyphenyl)-4-oxo-4H-1-benzothiopyran-2-yl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-[3-(3,4-Dimethoxyphenyl)-4-oxo-4H-thiochromen-2-yl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[3-(3,4-Dimethoxyphenyl)-4-oxo-4H-thiochromen-2-yl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[3-(3,4-Diméthoxyphényl)-4-oxo-4H-thiochromén-2-yl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
4-tert-butyl-N-[3-(3,4-dimethoxyphenyl)-4-oxo-4H-thiochromen-2-yl]benzamide
4-tert-Butyl-N-[3-(3,4-dimethoxy-phenyl)-4-oxo-4H-thiochromen-2-yl]-benzamide
4-tert-butyl-N-[3-(3,4-dimethoxyphenyl)-4-oxothiochromen-2-yl]benzamide
883966-04-9 [RN]
AC1NJCWM
AGN-PC-0LIQ9R
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 646.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.5±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 135.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4624.10
    ACD/KOC (pH 5.5): 14622.43
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4624.05
    ACD/KOC (pH 7.4): 14622.27
    Polar Surface Area: 90 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 57.1±5.0 dyne/cm
    Molar Volume: 372.3±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-015  (Modified Grain method)
    Subcooled liquid VP: 3.53E-012 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):  0.001613
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00088509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -12.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8190
   Biowin2 (Non-Linear Model)     :   0.7851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7475  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5495
 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):  4.71E-010 Pa (3.53E-012 mm Hg)
  Log Koa (Koawin est  ): 19.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+003 
       Octanol/air (Koa) model:  8.85E+006 
   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 =  63.6244 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.017 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2.462E+005
      Log Koc:  5.391 

 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 = 3.704 (BCF = 5057)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.909E+011  hours   (1.212E+010 days)
    Half-Life from Model Lake : 3.173E+012  hours   (1.322E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00178         3.08         1000       
   Water     0.724           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

    Click to predict properties on the Chemicalize site


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