ChemSpider 2D Image | 6,11-Dihydrodibenzo[b,e]thiepin-11-amine | C14H13NS

6,11-Dihydrodibenzo[b,e]thiepin-11-amine

  • Molecular FormulaC14H13NS
  • Average mass227.325 Da
  • Monoisotopic mass227.076874 Da
  • ChemSpider ID12287467

More details:

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

1745-53-5 [RN]
6,11-Dihydrodibenzo[b,e]thiepin-11-amin [German] [ACD/IUPAC Name]
6,11-Dihydrodibenzo[b,e]thiepin-11-amine [ACD/IUPAC Name]
6,11-Dihydrodibenzo[b,e]thiépin-11-amine [French] [ACD/IUPAC Name]
Dibenzo[b,e]thiepin-11-amine, 6,11-dihydro- [ACD/Index Name]
11-Amino-6,11-dihydro dibenzo[b,e]thiepine
5,11-dihydro-10-thiadibenzo[a,d]cyclohepten-5-ylamine
5,11-Dihydro-10-thia-dibenzo[a,d]cyclohepten-5-ylamine
6,11-dihydrobenzo[c][1]benzothiepin-11-amine
atoms 16 bonds 18
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 358.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.7±27.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 70.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.45
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 12.72
    ACD/KOC (pH 7.4): 119.00
    Polar Surface Area: 51 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 190.9±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-006  (Modified Grain method)
    Subcooled liquid VP: 8.25E-005 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):  41.86
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.635 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -7.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7932
   Biowin2 (Non-Linear Model)     :   0.7090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2757
 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):  0.011 Pa (8.25E-005 mm Hg)
  Log Koa (Koawin est  ): 10.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.0202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00975 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2849 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.771E+004
      Log Koc:  4.679 

 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 = 1.801 (BCF = 63.26)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.672E+006  hours   (6.966E+004 days)
    Half-Life from Model Lake : 1.824E+007  hours   (7.6E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00392         3.82         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.493           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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