ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-(methylsulfanyl)benzamide | C17H17NO4S

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-(methylsulfanyl)benzamide

  • Molecular FormulaC17H17NO4S
  • Average mass331.386 Da
  • Monoisotopic mass331.087830 Da
  • ChemSpider ID702364

More details:

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

Benzamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-(methylthio)- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-(methylsulfanyl)benzamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-(methylsulfanyl)benzamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-méthoxy-4-(méthylsulfanyl)benzamide [French] [ACD/IUPAC Name]
299921-61-2 [RN]
MFCD01872980
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-(methylthio)benzamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-methoxy-4-methylsulfanyl-benzamide
N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)(2-methoxy-4-methylthiophenyl)carboxamide

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

MLS000113089 [DBID]
SMR000108996 [DBID]
ZINC00310684 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 437.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.2±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 139.08
    ACD/KOC (pH 5.5): 1190.55
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 139.07
    ACD/KOC (pH 7.4): 1190.53
    Polar Surface Area: 82 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 58.6±5.0 dyne/cm
    Molar Volume: 248.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-008 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):  248.3
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2063.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -11.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2371
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1346
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9743
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  7.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.4642 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.130 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.03
      Log Koc:  1.869 

 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 = 0.661 (BCF = 4.576)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+010  hours   (9.957E+008 days)
    Half-Life from Model Lake : 2.607E+011  hours   (1.086E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.37e-005       0.622        1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement