ChemSpider 2D Image | N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C19H18N2O3S

N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID2221020

More details:

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

1,4-Benzodioxin-6-carboxamide, N-(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl)-2,3-dihydro- [ACD/Index Name]
N-(3-Cyan-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-(3-Cyano-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid (3-cyano-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-amide
2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-(3-cyano-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))carboxamide
477553-23-4 [RN]
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide

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

BAS 06855428 [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: 492.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.5±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 94.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.20
    ACD/KOC (pH 5.5): 2950.51
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.18
    ACD/KOC (pH 7.4): 2950.41
    Polar Surface Area: 100 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 258.7±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  304.7
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.413E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -9.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4012
   Biowin2 (Non-Linear Model)     :   0.1754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0110
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1071
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 10.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.8636 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.615 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.587500 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.185 Hrs
   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    :  319.4
      Log Koc:  2.504 

 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 = 0.216 (BCF = 1.646)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+008  hours   (5.036E+006 days)
    Half-Life from Model Lake : 1.318E+009  hours   (5.494E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0316          0.597        1000       
   Water     43.6            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0967          8.1e+003     0          
     Persistence Time: 736 hr

    Click to predict properties on the Chemicalize site


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