ChemSpider 2D Image | 6-Methyl-2-nitrodibenzo[d,g][1,6,2]dithiazocin-7(6H)-one 5,5-dioxide | C14H10N2O5S2

6-Methyl-2-nitrodibenzo[d,g][1,6,2]dithiazocin-7(6H)-one 5,5-dioxide

  • Molecular FormulaC14H10N2O5S2
  • Average mass350.370 Da
  • Monoisotopic mass350.003113 Da
  • ChemSpider ID2011698

More details:

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

5,5-Dioxyde de 6-méthyl-2-nitrodibenzo[d,g][1,6,2]dithiazocin-7(6H)-one [French] [ACD/IUPAC Name]
6-methyl-2-nitro-5H-5λ6-dibenzo[d,g][1,6,2]dithiazocine-5,5,7(6H)-trione
6-Methyl-2-nitrodibenzo[d,g][1,6,2]dithiazocin-7(6H)-on-5,5-dioxid [German] [ACD/IUPAC Name]
6-Methyl-2-nitrodibenzo[d,g][1,6,2]dithiazocin-7(6H)-one 5,5-dioxide [ACD/IUPAC Name]
Dibenzo[d,g][1,6,2]dithiazocin-7(6H)-one, 6-methyl-2-nitro-, 5,5-dioxide [ACD/Index Name]

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

ZINC01044312 [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: 548.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.8±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.83
ACD/KOC (pH 5.5): 520.91
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.83
ACD/KOC (pH 7.4): 520.91
Polar Surface Area: 134 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 227.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.54E-009 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):  0.8315
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.427E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2757
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4599
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  3.39E-007 Pa (2.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86 
       Octanol/air (Koa) model:  58.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2518 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3314
      Log Koc:  3.520 

 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 = 1.437 (BCF = 27.35)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.765E+010  hours   (7.353E+008 days)
    Half-Life from Model Lake : 1.925E+011  hours   (8.022E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.000262        9.42         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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