ChemSpider 2D Image | 2-[5-(5-Allylsulfanyl-[1,3,4]oxadiazol-2-yl)-pentyl]-benzo[de]isoquinoline-1,3-dione | C22H21N3O3S

2-[5-(5-Allylsulfanyl-[1,3,4]oxadiazol-2-yl)-pentyl]-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID2617565

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[5-[5-(2-propen-1-ylthio)-1,3,4-oxadiazol-2-yl]pentyl]- [ACD/Index Name]
2-[5-(5-Allylsulfanyl-[1,3,4]oxadiazol-2-yl)-pentyl]-benzo[de]isoquinoline-1,3-dione
2-{5-[5-(Allylsulfanyl)-1,3,4-oxadiazol-2-yl]pentyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{5-[5-(Allylsulfanyl)-1,3,4-oxadiazol-2-yl]pentyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{5-[5-(Allylsulfanyl)-1,3,4-oxadiazol-2-yl]pentyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(5-(5-(allylthio)-1,3,4-oxadiazol-2-yl)pentyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[5-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pentyl]benzo[de]isoquinoline-1,3-dione
2-{5-[5-(allylthio)-1,3,4-oxadiazol-2-yl]pentyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-{5-[5-(prop-2-en-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pentyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
3-{5-[5-(prop-2-en-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pentyl}-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
More...

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

MLS000591653 [DBID]
SMR000218653 [DBID]
ZINC04279750 [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: 603.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.5±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 113.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 333.20
    ACD/KOC (pH 5.5): 2225.13
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 333.20
    ACD/KOC (pH 7.4): 2225.13
    Polar Surface Area: 102 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 68.1±5.0 dyne/cm
    Molar Volume: 304.4±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.01999
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.671E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6082
   Biowin2 (Non-Linear Model)     :   0.0997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2238  (months      )
   Biowin4 (Primary Survey Model) :   3.1913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2409
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0511
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 17.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  2.81E+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 =  70.9829 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  4.754E+004
      Log Koc:  4.677 

 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 = 2.933 (BCF = 856.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+011  hours   (4.397E+009 days)
    Half-Life from Model Lake : 1.151E+012  hours   (4.797E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0237          3.12         1000       
   Water     8.29            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  13.6            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement