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Search term: MF = 'C_{19}H_{16}N_{2}O_{5}S'
ChemSpider 2D Image | 3,5-Dimethoxy-N-[(2-oxo-2H-chromen-6-yl)carbamothioyl]benzamide | C19H16N2O5S

3,5-Dimethoxy-N-[(2-oxo-2H-chromen-6-yl)carbamothioyl]benzamide

  • Molecular FormulaC19H16N2O5S
  • Average mass384.406 Da
  • Monoisotopic mass384.078003 Da
  • ChemSpider ID4080138

More details:

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

3,5-Dimethoxy-N-[(2-oxo-2H-chromen-6-yl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-[(2-oxo-2H-chromen-6-yl)carbamothioyl]benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-[(2-oxo-2H-chromén-6-yl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dimethoxy-N-[[(2-oxo-2H-1-benzopyran-6-yl)amino]thioxomethyl]- [ACD/Index Name]
1-(3,5-Dimethoxy-benzoyl)-3-(2-oxo-2H-chromen-6-yl)-thiourea
3,5-dimethoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
3,5-dimethoxy-N-{[(2-oxo-2H-chromen-6-yl)amino]carbonothioyl}benzamide
843636-43-1 [RN]

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

ZINC05346090 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 103.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.76
    ACD/KOC (pH 5.5): 441.13
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 31.41
    ACD/KOC (pH 7.4): 398.54
    Polar Surface Area: 118 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 274.3±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-014  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  7.79
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.311E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -13.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4228
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2652  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6185
   Biowin6 (MITI Non-Linear Model):   0.2907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6506
 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):  5.39E-009 Pa (4.04E-011 mm Hg)
  Log Koa (Koawin est  ): 17.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  557 
       Octanol/air (Koa) model:  3.37E+004 
   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 = 147.8602 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 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    :  71.06
      Log Koc:  1.852 

 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 = 1.726 (BCF = 53.23)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.555E+012  hours   (1.898E+011 days)
    Half-Life from Model Lake : 4.969E+013  hours   (2.071E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       7.64e-005       1.53         1000       
   Water     12.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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