ChemSpider 2D Image | 7-Methyl-6,7,8,9-tetrahydrodibenzo[c,k][1,2,6,9]dithiadiazacyclododecine-5,10-dione | C17H16N2O2S2

7-Methyl-6,7,8,9-tetrahydrodibenzo[c,k][1,2,6,9]dithiadiazacyclododecine-5,10-dione

  • Molecular FormulaC17H16N2O2S2
  • Average mass344.451 Da
  • Monoisotopic mass344.065308 Da
  • ChemSpider ID401836

More details:

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

7-Methyl-6,7,8,9-tetrahydrodibenzo[c,k][1,2,6,9]dithiadiazacyclododecin-5,10-dion [German] [ACD/IUPAC Name]
7-Methyl-6,7,8,9-tetrahydrodibenzo[c,k][1,2,6,9]dithiadiazacyclododecine-5,10-dione [ACD/IUPAC Name]
7-Méthyl-6,7,8,9-tétrahydrodibenzo[c,k][1,2,6,9]dithiadiazacyclododécine-5,10-dione [French] [ACD/IUPAC Name]
Dibenzo(c,k)(1,2,6,9)dithiadiazacyclododecine-5,10-dione, 6,7,8,9-tetrahydro-7-methyl-
Dibenzo[c,k][1,2,6,9]dithiadiazacyclododecine-5,10-dione, 6,7,8,9-tetrahydro-7-methyl- [ACD/Index Name]
187812-79-9 [RN]
6,7,8,9-TETRAHYDRO-7-METHYLDIBENZO(C,K)(1,2,6,9)DITHIADIAZACYCLODODECINE-5,10-DIONE
SRR-SB 3
SRR-SB3

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

AIDS050274 [DBID]
AIDS-050274 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 636.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.5±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.66
ACD/KOC (pH 5.5): 577.84
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.66
ACD/KOC (pH 7.4): 577.84
Polar Surface Area: 109 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 276.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.47E-011 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):  1.332
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.743E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -11.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2232
 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):  5.96E-009 Pa (4.47E-011 mm Hg)
  Log Koa (Koawin est  ): 14.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  503 
       Octanol/air (Koa) model:  176 
   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 = 273.5796 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.149 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7990
      Log Koc:  3.903 

 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 = 1.636 (BCF = 43.26)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.969E+010  hours   (1.237E+009 days)
    Half-Life from Model Lake : 3.239E+011  hours   (1.35E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.00809         0.938        1000       
   Water     14              900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.34            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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