Found 487 results

Search term: MF = 'C_{24}H_{22}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 2-Methoxy-7,7-dimethyl-9-(2-propoxyphenyl)-10-thioxo-9,10-dihydro-7H-pyrrolo[3,2,1-ij][1,2]thiazolo[5,4-c]quinoline-4,5-dione | C24H22N2O4S2

2-Methoxy-7,7-dimethyl-9-(2-propoxyphenyl)-10-thioxo-9,10-dihydro-7H-pyrrolo[3,2,1-ij][1,2]thiazolo[5,4-c]quinoline-4,5-dione

  • Molecular FormulaC24H22N2O4S2
  • Average mass466.573 Da
  • Monoisotopic mass466.102112 Da
  • ChemSpider ID1458741

More details:

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

2-Methoxy-7,7-dimethyl-9-(2-propoxyphenyl)-10-thioxo-9,10-dihydro-7H-pyrrolo[3,2,1-ij][1,2]thiazolo[5,4-c]chinolin-4,5-dion [German] [ACD/IUPAC Name]
2-Méthoxy-7,7-diméthyl-9-(2-propoxyphényl)-10-thioxo-9,10-dihydro-7H-pyrrolo[3,2,1-ij][1,2]thiazolo[5,4-c]quinoléine-4,5-dione [French] [ACD/IUPAC Name]
2-Methoxy-7,7-dimethyl-9-(2-propoxyphenyl)-10-thioxo-9,10-dihydro-7H-pyrrolo[3,2,1-ij][1,2]thiazolo[5,4-c]quinoline-4,5-dione [ACD/IUPAC Name]
7H-Isothiazolo[5,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione, 9,10-dihydro-2-methoxy-7,7-dimethyl-9-(2-propoxyphenyl)-10-thioxo- [ACD/Index Name]
2-Methoxy-6,6-dimethyl-8-(2-propoxy-phenyl)-9-thioxo-8,9-dihydro-6H-7-thia-5a,8-diaza-cyclopenta[e]acenaphthylene-4,5-dione
2-methoxy-7,7-dimethyl-9-(2-propoxyphenyl)-10-thioxo-9,10-dihydro-4H-isothiazolo[5,4-c]pyrrolo[3,2,1-ij]quinoline-4,5(7H)-dione
2-methoxy-7,7-dimethyl-9-(2-propoxyphenyl)-10-thioxo-9,10-dihydro-7H-isothiazolo[5,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione
667430-94-6 [RN]

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

MLS000594166 [DBID]
SMR000143185 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 656.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 350.8±34.3 °C
    Index of Refraction: 1.729
    Molar Refractivity: 126.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1905.63
    ACD/KOC (pH 5.5): 7752.61
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1905.63
    ACD/KOC (pH 7.4): 7752.61
    Polar Surface Area: 116 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 76.4±5.0 dyne/cm
    Molar Volume: 318.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-015  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  1.777
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.564E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8155
   Biowin2 (Non-Linear Model)     :   0.8639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7855  (months      )
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5489
 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):  2.15E-010 Pa (1.61E-012 mm Hg)
  Log Koa (Koawin est  ): 16.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+004 
       Octanol/air (Koa) model:  4.49E+003 
   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 = 137.3152 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1186
      Log Koc:  3.074 

 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 = 1.841 (BCF = 69.4)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.737E+011  hours   (1.974E+010 days)
    Half-Life from Model Lake : 5.167E+012  hours   (2.153E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0113          1.64         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.567           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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