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Search term: 26638-66-4 (Found by approved synonym)
ChemSpider 2D Image | 3,11-Dichlor-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepin-5,5-dioxid | C14H11Cl2NO2S

3,11-Dichlor-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepin-5,5-dioxid

  • Molecular FormulaC14H11Cl2NO2S
  • Average mass328.214 Da
  • Monoisotopic mass326.988739 Da
  • ChemSpider ID13422824

More details:

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

247-866-8 [EINECS]
26638-66-4 [RN]
3,11-Dichlor-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepin-5,5-dioxid
3,11-Dichlor-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepin-5,5-dioxid [German] [ACD/IUPAC Name]
3,11-Dichloro-6,11-dihydro-5,5-dioxo-6-methyldibenzo[c.f][1,2]thiazepine
3,11-Dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide [ACD/IUPAC Name]
5,5-Dioxyde de 3,11-dichloro-6-méthyl-6,11-dihydrodibenzo[c,f][1,2]thiazépine [French] [ACD/IUPAC Name]
Dibenzo[c,f][1,2]thiazepine, 3,11-dichloro-6,11-dihydro-6-methyl-, 5,5-dioxide [ACD/Index Name]
[26638-66-4] [RN]
[26723-60-4] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 445.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.1±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 81.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.73
    ACD/KOC (pH 5.5): 1206.80
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.73
    ACD/KOC (pH 7.4): 1206.80
    Polar Surface Area: 46 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 65.2±5.0 dyne/cm
    Molar Volume: 212.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  0.2595
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.743E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -4.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2975
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0941  (months      )
   Biowin4 (Primary Survey Model) :   3.1083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2089
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2953
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 8.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.00902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2536 E-12 cm3/molecule-sec
      Half-Life =     1.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6823
      Log Koc:  3.834 

 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 = 2.364 (BCF = 231.4)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2106  hours   (87.77 days)
    Half-Life from Model Lake : 2.313E+004  hours   (963.8 days)

 Removal In Wastewater Treatment:
    Total removal:              29.17  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.298           25           1000       
   Water     11.3            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  3.23            1.3e+004     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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