ChemSpider 2D Image | 4M164I6E36 | C18H19NS2

4M164I6E36

  • Molecular FormulaC18H19NS2
  • Average mass313.480 Da
  • Monoisotopic mass313.095886 Da
  • ChemSpider ID170786

More details:






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

15053-99-3 [RN]
1-Methyl-4-(thieno[2,3-c][2]benzothiepin-4(9H)-yliden)piperidin [German] [ACD/IUPAC Name]
1-Methyl-4-(thieno[2,3-c][2]benzothiepin-4(9H)-ylidene)piperidine [ACD/IUPAC Name]
1-Méthyl-4-(thiéno[2,3-c][2]benzothiépin-4(9H)-ylidène)pipéridine [French] [ACD/IUPAC Name]
4M164I6E36
Piperidine, 1-methyl-4-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-
Piperidine, 1-methyl-4-thieno[2,3-c][2]benzothiepin-4(9H)-ylidene- [ACD/Index Name]
Pipethiadene
1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
1-Methyl-4-thieno(2,3-c)(2)-benzothiepin-4(9H)-ylidene piperidine
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.2±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 11.18
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 77.15
ACD/KOC (pH 7.4): 290.04
Polar Surface Area: 57 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 253.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.6883
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0954 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 :   5.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -7.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3930
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2324
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3783
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 12.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.2735 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.516E+005
      Log Koc:  5.742 

 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 = 2.970 (BCF = 933.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.025E+006  hours   (8.436E+004 days)
    Half-Life from Model Lake : 2.209E+007  hours   (9.203E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000808        0.0253       1000       
   Water     13              900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  17.9            8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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