ChemSpider 2D Image | 2-{[6-(1,3-Benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamide | C23H19N3O5S

2-{[6-(1,3-Benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID868148

More details:






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

2-{[6-(1,3-Benzodioxol-5-yl)-3-cyan-2-pyridinyl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[6-(1,3-Benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[6-(1,3-Benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl}-N-(3,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-{[6-(1,3-Benzodioxol-5-yl)-3-cyanopyridin-2-yl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamide
Acetamide, 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]thio]-N-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-[6-(1,3-benzodioxol-5-yl)-3-cyanopyridin-2-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
488087-92-9 [RN]
XTHSATPBPWAVDK-UHFFFAOYSA-N

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

AM-807/13616770 [DBID]
BAS 06900869 [DBID]
ZINC00662263 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 683.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.4±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.68
ACD/KOC (pH 5.5): 1481.08
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.68
ACD/KOC (pH 7.4): 1481.08
Polar Surface Area: 128 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 315.1±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-015  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  25.59
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.301 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 :   1.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -17.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4652
   Biowin2 (Non-Linear Model)     :   0.4903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7215  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2001
 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):  5.07E-010 Pa (3.8E-012 mm Hg)
  Log Koa (Koawin est  ): 19.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+003 
       Octanol/air (Koa) model:  2.6E+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 = 399.7460 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.265 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 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    :  378.9
      Log Koc:  2.579 

 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 = 0.656 (BCF = 4.524)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.333E+015  hours   (3.889E+014 days)
    Half-Life from Model Lake : 1.018E+017  hours   (4.242E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       3.5e-007        0.483        1000       
   Water     30.2            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.46e+003 hr




                    

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