ChemSpider 2D Image | N,N-Dimethyl-3-(thieno[2,3-c][2]benzothiepin-4(9H)-ylidene)-1-propanamine | C17H19NS2

N,N-Dimethyl-3-(thieno[2,3-c][2]benzothiepin-4(9H)-ylidene)-1-propanamine

  • Molecular FormulaC17H19NS2
  • Average mass301.470 Da
  • Monoisotopic mass301.095886 Da
  • ChemSpider ID64022

More details:






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

1-Propanamine, N,N-dimethyl-3-thieno[2,3-c][2]benzothiepin-4(9H)-ylidene- [ACD/Index Name]
227-353-5 [EINECS]
N,N-Dimethyl-3-(thieno[2,3-c][2]benzothiepin-4(9H)-yliden)-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3-(thieno[2,3-c][2]benzothiepin-4(9H)-ylidene)-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3-(thiéno[2,3-c][2]benzothiépin-4(9H)-ylidène)-1-propanamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-3-(thieno[2,3-c][2]benzothiepin-4(9H)-ylidene)propan-1-amine
1154-12-7 [RN]
5802-61-9 [RN]
Dithiadene
N,N-Dimethyl-3-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidenepropylamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 436.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.6±28.7 °C
Index of Refraction: 1.682
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 5.99
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 17.26
ACD/KOC (pH 7.4): 75.71
Polar Surface Area: 57 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 246.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-007  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  1.904
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.479E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3988
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1701
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9994
 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):  0.000717 Pa (5.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00418 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.6054 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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): 0.191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.737E+005
      Log Koc:  5.437 

 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 = 2.635 (BCF = 431.6)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+006  hours   (5.716E+004 days)
    Half-Life from Model Lake : 1.497E+007  hours   (6.236E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00312         0.15         1000       
   Water     13.2            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  6.71            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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