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ChemSpider 2D Image | 2-{[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl}-N-(2-thienylmethyl)nicotinamide | C20H17N3O4S2

2-{[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl}-N-(2-thienylmethyl)nicotinamide

  • Molecular FormulaC20H17N3O4S2
  • Average mass427.497 Da
  • Monoisotopic mass427.066040 Da
  • ChemSpider ID3977121

More details:

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

2-{[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl}-N-(2-thienylmethyl)nicotinamid [German] [ACD/IUPAC Name]
2-{[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl}-N-(2-thienylmethyl)nicotinamide [ACD/IUPAC Name]
2-{[2-(1,3-Benzodioxol-5-ylamino)-2-oxoéthyl]sulfanyl}-N-(2-thiénylméthyl)nicotinamide [French] [ACD/IUPAC Name]
3-Pyridinecarboxamide, 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]-N-(2-thienylmethyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 713.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.2±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.42
ACD/KOC (pH 5.5): 1073.92
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.42
ACD/KOC (pH 7.4): 1073.93
Polar Surface Area: 143 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 76.9±5.0 dyne/cm
Molar Volume: 289.4±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-016  (Modified Grain method)
    Subcooled liquid VP: 5.68E-013 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):  310
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.671E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -15.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1150
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9145  (months      )
   Biowin4 (Primary Survey Model) :   3.6036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2556
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0676
 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):  7.57E-011 Pa (5.68E-013 mm Hg)
  Log Koa (Koawin est  ): 16.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E+004 
       Octanol/air (Koa) model:  1.63E+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 = 265.0140 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.059 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1450
      Log Koc:  3.161 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.603E+014  hours   (1.501E+013 days)
    Half-Life from Model Lake :  3.93E+015  hours   (1.638E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000124        0.819        1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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