ChemSpider 2D Image | 5H,7H-2,3-Dioxa-2alambda4,6-dithia-1,4-diazacyclopent(cd)indene, 6-oxide | C5H4N2O3S2

5H,7H-2,3-Dioxa-2alambda4,6-dithia-1,4-diazacyclopent(cd)indene, 6-oxide

  • Molecular FormulaC5H4N2O3S2
  • Average mass204.227 Da
  • Monoisotopic mass203.966339 Da
  • ChemSpider ID2300328

More details:

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

5H,7H-2,3-Dioxa-2alambda4,6-dithia-1,4-diazacyclopent[cd]indene, 6-oxide [ACD/Index Name]
5H,7H-2,3-Dioxa-2alambda4,6-dithia-1,4-diazacyclopenta[cd]inden-6-oxid [German] [ACD/IUPAC Name]
5H,7H-2,3-Dioxa-2alambda4,6-dithia-1,4-diazacyclopenta[cd]indene 6-oxide [ACD/IUPAC Name]
5H,7H-2,3-Dioxa-2alambda4,6-dithia-1,4-diazacyclopent(cd)indene, 6-oxide
6-Oxyde de 5H,7H-2,3-dioxa-2alambda4,6-dithia-1,4-diazacyclopenta[cd]indène [French] [ACD/IUPAC Name]
1,7-(Dioxa)-2,6-diaza-4,7a-dithia-3H,5H-benzo(cd)pentalene-4-oxide
1,7-(DIOXA)-2,6-DIAZA-4,7A-DITHIA-3H,5H-BENZO[CD]PENTALENE-4-OXIDE
85579-26-6 [RN]
Hep-III

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

Density: 2.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.405
Molar Refractivity: 43.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.43
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 88 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 267.8±7.0 dyne/cm
Molar Volume: 70.8±7.0 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) =  -1.89
    Log Kow (Exper. database match) =  -0.30
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  7.509e+004
       log Kow used: -0.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3653.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.178E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9216 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  676.9
      Log Koc:  2.831 

 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: -0.30 (expkow database)

 Volatilization from Water:
    Henry LC:  3.18E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.633E+007  hours   (1.097E+006 days)
    Half-Life from Model Lake : 2.872E+008  hours   (1.197E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000446        3.3          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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