ChemSpider 2D Image | 3a,4,5,13-Tetrahydro-3H-benzo[h][2]benzothieno[4,5-c]chromene | C19H16OS

3a,4,5,13-Tetrahydro-3H-benzo[h][2]benzothieno[4,5-c]chromene

  • Molecular FormulaC19H16OS
  • Average mass292.395 Da
  • Monoisotopic mass292.092194 Da
  • ChemSpider ID112191

More details:

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

3a,4,5,13-Tetrahydro-3H-benzo[h][2]benzothieno[4,5-c]chromen [German] [ACD/IUPAC Name]
3a,4,5,13-Tetrahydro-3H-benzo[h][2]benzothieno[4,5-c]chromene [ACD/IUPAC Name]
3a,4,5,13-Tétrahydro-3H-benzo[h][2]benzothiéno[4,5-c]chromène [French] [ACD/IUPAC Name]
3H-Benzo(h)(2)benzothieno(4,5-c)(1)benzopyran, 3a,4,5,13-tetrahydro-, (±)-
3H-Naphtho[1,2-c]thieno[3,4-h][2]benzopyran, 3a,4,5,13-tetrahydro- [ACD/Index Name]
12-Oxa-7-thiapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),8,14,16,18,20-heptaene
135643-41-3 [RN]
3,4,5,13-Tetrahydro-3H-2-benzothieno(5,4-d)naphtho(1,2-b)pyran
3,4,5,13-TETRAHYDRO-3H-2-BENZOTHIENO[5,4-D]NAPHTHO[1,2-B]PYRAN
3,4-Tbnp

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 282.0±30.1 °C
Index of Refraction: 1.734
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4792.53
ACD/KOC (pH 5.5): 15001.73
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4792.53
ACD/KOC (pH 7.4): 15001.73
Polar Surface Area: 35 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 221.5±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-008  (Modified Grain method)
    Subcooled liquid VP: 2.23E-006 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):  0.08058
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02808 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -5.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7403
   Biowin2 (Non-Linear Model)     :   0.7512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1843
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0726
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 11.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 365.2952 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.082 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.354980 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.301E+005
      Log Koc:  5.519 

 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 = 4.013 (BCF = 1.03e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4226  hours   (176.1 days)
    Half-Life from Model Lake : 4.625E+004  hours   (1927 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.000191        0.0102       1000       
   Water     3.63            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 2.56e+003 hr

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