ChemSpider 2D Image | 10-Nitro-3,5a,6,11b-tetrahydro-2H,5H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2-thione | C13H10N2O3S3

10-Nitro-3,5a,6,11b-tetrahydro-2H,5H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2-thione

  • Molecular FormulaC13H10N2O3S3
  • Average mass338.425 Da
  • Monoisotopic mass337.985352 Da
  • ChemSpider ID3167981

More details:

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

10-Nitro-3,5a,6,11b-tetrahydro-2H,5H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazol-2-thion [German] [ACD/IUPAC Name]
10-Nitro-3,5a,6,11b-tetrahydro-2H,5H-chromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2-thione [ACD/IUPAC Name]
10-Nitro-3,5a,6,11b-tétrahydro-2H,5H-chroméno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-2-thione [French] [ACD/IUPAC Name]
2H,5H-[1]Benzopyrano[4',3':4,5]thiopyrano[2,3-d]thiazole-2-thione, 3,5a,6,11b-tetrahydro-10-nitro- [ACD/Index Name]
10-nitro-5,5a,6,11b-tetrahydrochromeno[4',3':4,5]thiopyrano[2,3-d]thiazole-2(3H)-thione
10-nitro-5,5a,6,11b-tetrahydrochromeno[4',3':4,5]thiopyrano[2,3-d]thiazole-2-thiol
2-nitro-7H,9H,11bH,6aH-1,3-thiazolino[5',4'-5,6]thiino[3,4-c]chromane-10-thione

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

Density: 1.7±0.1 g/cm3
Boiling Point: 528.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±32.9 °C
Index of Refraction: 1.814
Molar Refractivity: 87.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 603.40
ACD/KOC (pH 5.5): 3401.52
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 511.46
ACD/KOC (pH 7.4): 2883.24
Polar Surface Area: 150 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 94.7±5.0 dyne/cm
Molar Volume: 201.0±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  22.67
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  769.95 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]:  1.672E-012 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)         :   0.5475
   Biowin2 (Non-Linear Model)     :   0.3845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1020  (months      )
   Biowin4 (Primary Survey Model) :   3.4533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2637
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2318
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.2615 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3244
      Log Koc:  3.511 

 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 = 1.208 (BCF = 16.15)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.443E+008  hours   (2.685E+007 days)
    Half-Life from Model Lake : 7.029E+009  hours   (2.929E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00118         1.47         1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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