Found 3076 results

Search term: MF = 'C_{13}H_{14}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 6H-7-Oxa-1,9-dithia-3a,10-diazacyclopenta[b]fluoren-4-one, 6,6-dimethyl-2,3,5,8-tetrahydro- | C13H14N2O2S2

6H-7-Oxa-1,9-dithia-3a,10-diazacyclopenta[b]fluoren-4-one, 6,6-dimethyl-2,3,5,8-tetrahydro-

  • Molecular FormulaC13H14N2O2S2
  • Average mass294.392 Da
  • Monoisotopic mass294.049683 Da
  • ChemSpider ID723200

More details:

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

5H,7H-Pyrano[4',3':4,5]thieno[2,3-d]thiazolo[3,2-a]pyrimidin-5-one, 2,3,6,9-tetrahydro-7,7-dimethyl- [ACD/Index Name]
6H-7-Oxa-1,9-dithia-3a,10-diazacyclopenta[b]fluoren-4-one, 6,6-dimethyl-2,3,5,8-tetrahydro-
7,7-Dimethyl-2,3,6,9-tetrahydro-5H,7H-pyrano[4',3':4,5]thieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-on [German] [ACD/IUPAC Name]
7,7-Dimethyl-2,3,6,9-tetrahydro-5H,7H-pyrano[4',3':4,5]thieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one [ACD/IUPAC Name]
7,7-Diméthyl-2,3,6,9-tétrahydro-5H,7H-pyrano[4',3':4,5]thiéno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one [French] [ACD/IUPAC Name]
296799-07-0 [RN]
6,6-Dimethyl-2,3,5,8-tetrahydro-6H-7-oxa-1,9-dithia-3a,10-diaza-cyclopenta[b]fluoren-4-one
7,7-dimethyl-2,3,6,7-tetrahydropyrano[4',3':4,5]thieno[2,3-d]thiazolo[3,2-a]pyrimidin-5(9H)-one
7,7-dimethyl-4,6,7-trihydro-2H,3H,9H-1,3-thiazolidino[3'',2''-2',1']pyrimidino[5',4'-4,5]thiopheno[2,3-c]pyran-5-one
AC1LGW7M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0690/0032161 [DBID]
AE-848/31942001 [DBID]
ZINC00348975 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 509.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.9±32.9 °C
Index of Refraction: 1.806
Molar Refractivity: 77.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.75
ACD/KOC (pH 5.5): 294.42
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.75
ACD/KOC (pH 7.4): 294.42
Polar Surface Area: 95 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 179.8±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.28E-007 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):  721.9
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2684.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.102E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -12.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3409
   Biowin2 (Non-Linear Model)     :   0.0450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1988  (months      )
   Biowin4 (Primary Survey Model) :   3.3967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8516
 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):  9.71E-005 Pa (7.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  7.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9237 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.5
      Log Koc:  2.723 

 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 = 0.439 (BCF = 2.748)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.425E+010  hours   (1.844E+009 days)
    Half-Life from Model Lake : 4.828E+011  hours   (2.012E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.28e-007       5.98         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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