ChemSpider 2D Image | Dibenzo[c,e]thiepine | C14H10S

Dibenzo[c,e]thiepine

  • Molecular FormulaC14H10S
  • Average mass210.294 Da
  • Monoisotopic mass210.050323 Da
  • ChemSpider ID531045

More details:






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

Dibenzo[c,e]thiepin [ACD/Index Name]
Dibenzo[c,e]thiepin [German] [ACD/IUPAC Name]
Dibenzo[c,e]thiepine [ACD/IUPAC Name]
Dibenzo[c,e]thiépine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 311.9±17.6 °C
Index of Refraction: 1.721
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.41
ACD/KOC (pH 5.5): 1956.64
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.41
ACD/KOC (pH 7.4): 1956.64
Polar Surface Area: 25 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 170.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000524 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):  11.48
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.271E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -0.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1484
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1009
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2651
     BioHC Half-Life (days)     :  18.4105

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0699 Pa (0.000524 mm Hg)
  Log Koa (Koawin est  ): 5.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  3.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  2.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 369.2154 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.858 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.605000 E-17 cm3/molecule-sec
      Half-Life =     0.440 Days (at 7E11 mol/cm3)
      Half-Life =     10.558 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.481 (BCF = 302.6)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00249 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.821  hours
    Half-Life from Model Lake :      141.5  hours   (5.894 days)

 Removal In Wastewater Treatment:
    Total removal:              63.89  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    29.40  percent
    Total to Air:               34.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0647          0.652        1000       
   Water     9.95            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  3.18            8.1e+003     0          
     Persistence Time: 828 hr




                    

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