ChemSpider 2D Image | Phenylpropylaminopentane | C14H23N

Phenylpropylaminopentane

  • Molecular FormulaC14H23N
  • Average mass205.339 Da
  • Monoisotopic mass205.183044 Da
  • ChemSpider ID8437848

More details:






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

1-Phenyl-N-propyl-2-pentanamin [German] [ACD/IUPAC Name]
1-Phenyl-N-propyl-2-pentanamine [ACD/IUPAC Name]
1-Phényl-N-propyl-2-pentanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, N,α-dipropyl- [ACD/Index Name]
Phenylpropylaminopentane
(1-phenylpentan-2-yl)(propyl)amine
119485-94-8 [RN]
1-phenyl-N-propylpentan-2-amine
BENZENEETHANAMINE, N,A-DIPROPYL-
MFCD00872422 [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 290.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 118.3±10.9 °C
Index of Refraction: 1.494
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.58
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.67
Polar Surface Area: 12 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 230.5±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00275  (Modified Grain method)
    Subcooled liquid VP: 0.00425 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):  111.4
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.670E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -3.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9864
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2677
   Biowin6 (MITI Non-Linear Model):   0.1745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4116
 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):  0.567 Pa (0.00425 mm Hg)
  Log Koa (Koawin est  ): 7.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E-006 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000191 
       Mackay model           :  0.000423 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0189 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.952E+004
      Log Koc:  4.290 

 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 = 2.523 (BCF = 333.4)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      115.6  hours   (4.817 days)
    Half-Life from Model Lake :       1381  hours   (57.56 days)

 Removal In Wastewater Treatment:
    Total removal:              39.60  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.97  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           2.31         1000       
   Water     16.1            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  5.92            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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