ChemSpider 2D Image | Benzofuranylpropylaminopentane | C16H23NO

Benzofuranylpropylaminopentane

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID7992053
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-1-(Benzofuran-2-yl)-2-propylaminopentane
(-)-BPAP
(2R)-1-(1-Benzofuran-2-yl)-N-propyl-2-pentanamin [German] [ACD/IUPAC Name]
(2R)-1-(1-Benzofuran-2-yl)-N-propyl-2-pentanamine [ACD/IUPAC Name]
(2R)-1-(1-Benzofuran-2-yl)-N-propyl-2-pentanamine [French] [ACD/IUPAC Name]
2-Benzofuranethanamine, N,α-dipropyl-, (αR)- [ACD/Index Name]
Benzofuranylpropylaminopentane [Wiki]
DOV-220,075
(R)-1-(Benzofuran-2-yl)-N-propylpentan-2-amine
[(2R)-1-(1-BENZOFURAN-2-YL)PENTAN-2-YL](PROPYL)AMINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 344.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.2±20.9 °C
Index of Refraction: 1.537
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.07
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 9.70
Polar Surface Area: 25 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 247.4±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  15.03
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.466E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -4.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8392
   Biowin2 (Non-Linear Model)     :   0.7706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1934
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 9.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.000748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.8587 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.175E+005
      Log Koc:  5.070 

 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 = 3.115 (BCF = 1302)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1282  hours   (53.44 days)
    Half-Life from Model Lake : 1.412E+004  hours   (588.4 days)

 Removal In Wastewater Treatment:
    Total removal:              76.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0439          1.29         1000       
   Water     12.1            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  24.9            8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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