Found 502 results

Search term: MF = 'C_{22}H_{24}N_{2}O_{6}S_{2}'
ChemSpider 2D Image | MFCD03662721 | C22H24N2O6S2

MFCD03662721

  • Molecular FormulaC22H24N2O6S2
  • Average mass476.566 Da
  • Monoisotopic mass476.107574 Da
  • ChemSpider ID574970

More details:

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

1,4-Benzodioxin-2-carboxamide, 2,3-dihydro-N-[4,5,6,7-tetrahydro-3-[[(tetrahydro-1,1-dioxido-3-thienyl)amino]carbonyl]benzo[b]thien-2-yl]- [ACD/Index Name]
MFCD03662721
N-(3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]carbonyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
N-{3-[(1,1-Dioxidotetrahydro-3-thiophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-2,3-dihydro-1,4-benzodioxin-2-carboxamid [German] [ACD/IUPAC Name]
N-{3-[(1,1-Dioxidotetrahydro-3-thiophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide [ACD/IUPAC Name]
N-{3-[(1,1-Dioxidotetrahydrothiophen-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
N-{3-[(1,1-Dioxydotétrahydro-3-thiophényl)carbamoyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide [French] [ACD/IUPAC Name]
[2-(2H,3H-benzo[e]1,4-dioxan-2-ylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]-N-(1,1-dioxothiolan-3-yl)carboxamide
519034-56-1 [RN]
cid_661109
More...

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

MLS000077500 [DBID]
SMR000041706 [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: 754.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.0±3.0 kJ/mol
    Flash Point: 410.3±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 118.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.87
    ACD/KOC (pH 5.5): 423.93
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.86
    ACD/KOC (pH 7.4): 423.92
    Polar Surface Area: 147 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 72.3±5.0 dyne/cm
    Molar Volume: 319.2±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-017  (Modified Grain method)
    Subcooled liquid VP: 3.08E-014 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):  200.5
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.754E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -14.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2048
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9214  (months      )
   Biowin4 (Primary Survey Model) :   3.7253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1537
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2066
 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):  4.11E-012 Pa (3.08E-014 mm Hg)
  Log Koa (Koawin est  ): 15.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+005 
       Octanol/air (Koa) model:  1.18E+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 = 163.1373 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  1.67E+004
      Log Koc:  4.223 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.793E+013  hours   (1.58E+012 days)
    Half-Life from Model Lake : 4.137E+014  hours   (1.724E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0148          0.532        1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0998          1.3e+004     0          
     Persistence Time: 969 hr

    Click to predict properties on the Chemicalize site


    Advertisement