ChemSpider 2D Image | 2-(Dimethylamino)-1-(6-methyl-5,5-dioxidodibenzo[c,f][1,2,5]thiadiazepin-11(6H)-yl)ethanone | C17H19N3O3S

2-(Dimethylamino)-1-(6-methyl-5,5-dioxidodibenzo[c,f][1,2,5]thiadiazepin-11(6H)-yl)ethanone

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID111176

More details:






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

2-(Dimethylamino)-1-(6-methyl-5,5-dioxidodibenzo[c,f][1,2,5]thiadiazepin-11(6H)-yl)ethanon [German] [ACD/IUPAC Name]
2-(Dimethylamino)-1-(6-methyl-5,5-dioxidodibenzo[c,f][1,2,5]thiadiazepin-11(6H)-yl)ethanone [ACD/IUPAC Name]
2-(Diméthylamino)-1-(6-méthyl-5,5-dioxydodibenzo[c,f][1,2,5]thiadiazépin-11(6H)-yl)éthanone [French] [ACD/IUPAC Name]
Dibenzo(c,f)(1,2,5)thiadiazepine, 11-((dimethylamino)acetyl)-6,11-dihydro-6-methyl-, 5,5-dioxide
Ethanone, 2-(dimethylamino)-1-(6-methyl-5,5-dioxidodibenzo[c,f][1,2,5]thiadiazepin-11(6H)-yl)- [ACD/Index Name]
128377-70-8 [RN]
2-Dimethylamino-1-(11-methyl-10,10-dioxo-10,11-dihydro-10λ*6*-thia-5,11-diaza-dibenzo[a,d]cyclohepten-5-yl)-ethanone
6-Mdtd
6-Methyl-6,11-dihydro-11-((N,N-dimethylamino)acetyl)dibenzo(c,f)-(1,2,5)-thiadiazepine 5,5-dioxide
6-METHYL-6,11-DIHYDRO-11-((N,N-DIMETHYLAMINO)ACETYL)DIBENZO[C,F]-(1,2,5)-THIADIAZEPINE 5,5-DIOXIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 558.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.6±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.52
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.24
ACD/KOC (pH 7.4): 75.70
Polar Surface Area: 69 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 264.0±3.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.75E-008 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):  58.59
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2041.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5880
   Biowin2 (Non-Linear Model)     :   0.1934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1268  (months      )
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1573
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7828
 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):  5E-006 Pa (3.75E-008 mm Hg)
  Log Koa (Koawin est  ): 11.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.828 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4590 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4635
      Log Koc:  3.666 

 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 = 0.149 (BCF = 1.41)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.636E+008  hours   (3.598E+007 days)
    Half-Life from Model Lake : 9.421E+009  hours   (3.925E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00044         3            1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr




                    

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