ChemSpider 2D Image | Northiaden | C18H19NS

Northiaden

  • Molecular FormulaC18H19NS
  • Average mass281.415 Da
  • Monoisotopic mass281.123810 Da
  • ChemSpider ID1363695
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-(Dibenzo[b,e]thiepin-11(6H)-yliden)-N-methyl-1-propanamin [German] [ACD/IUPAC Name]
(3E)-3-(Dibenzo[b,e]thiepin-11(6H)-ylidene)-N-methyl-1-propanamine [ACD/IUPAC Name]
(3E)-3-(Dibenzo[b,e]thiépin-11(6H)-ylidène)-N-méthyl-1-propanamine [French] [ACD/IUPAC Name]
(3E)-3-Dibenzo[b,E]thiepin-11(6H)-ylidene-N-methyl-1-propanamine
1-Propanamine, 3-dibenzo[b,e]thiepin-11(6H)-ylidene-N-methyl-, (3E)- [ACD/Index Name]
24881-71-8 [RN]
Northiaden
Z8W20XLE56
1154-09-2 [RN]
1-Propanamine, 3-dibenzo(b,e)thiepin-11(6H)-ylidene-N-methyl-
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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: 438.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 219.0±28.4 °C
Index of Refraction: 1.668
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 6.51
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 6.99
ACD/KOC (pH 7.4): 28.29
Polar Surface Area: 37 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 242.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-007  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  2.646
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.199E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7674
   Biowin2 (Non-Linear Model)     :   0.5306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0237
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1415
 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):  0.00106 Pa (7.93E-006 mm Hg)
  Log Koa (Koawin est  ): 11.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.093 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.6564 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 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): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.346E+005
      Log Koc:  5.638 

 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 = 2.611 (BCF = 408.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.582E+006  hours   (6.59E+004 days)
    Half-Life from Model Lake : 1.725E+007  hours   (7.189E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00276         0.15         1000       
   Water     13              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  6.15            8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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