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Search term: MF = 'C_{15}H_{13}NOS'
ChemSpider 2D Image | 6,11-Dihydrodibenzo[b,e]thiepine-11-carboxamide | C15H13NOS

6,11-Dihydrodibenzo[b,e]thiepine-11-carboxamide

  • Molecular FormulaC15H13NOS
  • Average mass255.335 Da
  • Monoisotopic mass255.071777 Da
  • ChemSpider ID36364

More details:

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

6,11-Dihydrodibenzo[b,e]thiepin-11-carboxamid [German] [ACD/IUPAC Name]
6,11-Dihydrodibenzo[b,e]thiepine-11-carboxamide [ACD/IUPAC Name]
6,11-Dihydrodibenzo[b,e]thiépine-11-carboxamide [French] [ACD/IUPAC Name]
Dibenzo[b,e]thiepin-11-carboxamide, 6,11-dihydro- [ACD/Index Name]
50741-66-7 [RN]
6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
6,11-Dihydrodibenzo(b,e)thiepin-11-carboxamide
AC1L22EX
AGN-PC-0JKR3O
Dibenzo(b,e)thiepin-11-carboxamide, 6,11-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/30110058 [DBID]
BRN 4685541 [DBID]
MLS000545541 [DBID]
SMR000162800 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.9±28.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.43
    ACD/KOC (pH 5.5): 640.00
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.43
    ACD/KOC (pH 7.4): 640.00
    Polar Surface Area: 68 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 201.7±3.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  8.081
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.190E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -10.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8908
   Biowin2 (Non-Linear Model)     :   0.9341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5839
 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):  0.000121 Pa (9.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  4.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6979 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.991E+004
      Log Koc:  4.476 

 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 = 1.398 (BCF = 25)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.201E+009  hours   (5.004E+007 days)
    Half-Life from Model Lake :  1.31E+010  hours   (5.459E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.37e-005       8.1          1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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