ChemSpider 2D Image | N-Propyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-6-ylmethyl)-1-propanamine | C15H25NS

N-Propyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-6-ylmethyl)-1-propanamine

  • Molecular FormulaC15H25NS
  • Average mass251.431 Da
  • Monoisotopic mass251.170776 Da
  • ChemSpider ID9163941

More details:

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

Benzo[b]thiophene-6-methanamine, 4,5,6,7-tetrahydro-N,N-dipropyl- [ACD/Index Name]
N-Propyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-6-ylmethyl)-1-propanamin [German] [ACD/IUPAC Name]
N-Propyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-6-ylmethyl)-1-propanamine [ACD/IUPAC Name]
N-Propyl-N-(4,5,6,7-tétrahydro-1-benzothiophén-6-ylméthyl)-1-propanamine [French] [ACD/IUPAC Name]
N-propyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-6-ylmethyl)propan-1-amine
CHEMBL103912
Dipropyl-(4,5,6,7-tetrahydro-benzo[b]thiophen-6-ylmethyl)-amine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 342.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 161.0±22.3 °C
Index of Refraction: 1.526
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 5.68
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 11.44
ACD/KOC (pH 7.4): 50.12
Polar Surface Area: 31 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 253.1±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00038 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):  16.28
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -3.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4226
   Biowin2 (Non-Linear Model)     :   0.0582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2112
   Biowin6 (MITI Non-Linear Model):   0.0601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7356
 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):  0.0507 Pa (0.00038 mm Hg)
  Log Koa (Koawin est  ): 8.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-005 
       Octanol/air (Koa) model:  3.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.1451 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.904E+004
      Log Koc:  4.463 

 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 = 3.053 (BCF = 1129)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.34  hours   (3.264 days)
    Half-Life from Model Lake :      987.6  hours   (41.15 days)

 Removal In Wastewater Treatment:
    Total removal:              73.23  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.44  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0306          0.798        1000       
   Water     12.4            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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