ChemSpider 2D Image | (4E)-4-[3-(Dimethylamino)propylidene]-4,9-dihydrothieno[2,3-c][2]benzothiepin-9-ol | C17H19NOS2

(4E)-4-[3-(Dimethylamino)propylidene]-4,9-dihydrothieno[2,3-c][2]benzothiepin-9-ol

  • Molecular FormulaC17H19NOS2
  • Average mass317.469 Da
  • Monoisotopic mass317.090790 Da
  • ChemSpider ID4948133
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-[3-(Dimethylamino)propyliden]-4,9-dihydrothieno[2,3-c][2]benzothiepin-9-ol [German] [ACD/IUPAC Name]
(4E)-4-[3-(Dimethylamino)propylidene]-4,9-dihydrothieno[2,3-c][2]benzothiepin-9-ol [ACD/IUPAC Name]
(4E)-4-[3-(Diméthylamino)propylidène]-4,9-dihydrothiéno[2,3-c][2]benzothiépin-9-ol [French] [ACD/IUPAC Name]
Thieno[2,3-c][2]benzothiepin-9-ol, 4-[3-(dimethylamino)propylidene]-4,9-dihydro-, (4E)- [ACD/Index Name]
11119-54-3 [RN]
16220-41-0 [RN]
1-Propanamine, N,N-dimethyl-3-thieno(2,3-c)(2)benzothiepin-4(9H)-yildene-, S-oxide
Dithiaden S-oxide
Dithiadenoxide
N,N-Dimethyl-3-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-1-propanamine S-oxide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.4±28.7 °C
Index of Refraction: 1.708
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 2.75
ACD/KOC (pH 7.4): 23.46
Polar Surface Area: 77 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 243.7±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 9.15E-009 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):  31.57
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -11.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5499
   Biowin2 (Non-Linear Model)     :   0.0689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0106
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8262
 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):  1.22E-006 Pa (9.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.2162 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.369E+004
      Log Koc:  4.136 

 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 = 1.451 (BCF = 28.22)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.849E+010  hours   (1.604E+009 days)
    Half-Life from Model Lake : 4.199E+011  hours   (1.75E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       2.59e-005       0.146        1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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