ChemSpider 2D Image | CHEMBRDG-BB 5938636 | C17H28N2

CHEMBRDG-BB 5938636

  • Molecular FormulaC17H28N2
  • Average mass260.418 Da
  • Monoisotopic mass260.225250 Da
  • ChemSpider ID688474

More details:

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

(1-Benzyl-piperidin-4-yl)-(1-ethyl-propyl)-amine
1-Benzyl-N-(3-pentanyl)-4-piperidinamin [German] [ACD/IUPAC Name]
1-Benzyl-N-(3-pentanyl)-4-piperidinamine [ACD/IUPAC Name]
1-Benzyl-N-(3-pentanyl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-benzyl-N-(pentan-3-yl)piperidin-4-amine
423738-91-4 [RN]
4-Piperidinamine, N-(1-ethylpropyl)-1-(phenylmethyl)- [ACD/Index Name]
CHEMBRDG-BB 5938636
1-benzyl-N-(1-ethylpropyl)-4-piperidinamine
1-benzyl-N-(1-ethylpropyl)piperidin-4-amine
More...

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

BAS 03049786 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 352.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 113.0±16.9 °C
    Index of Refraction: 1.535
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.09
    Polar Surface Area: 15 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 38.5±5.0 dyne/cm
    Molar Volume: 267.1±5.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  94.72
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  815.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.959E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.4992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0116
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0414
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 10.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.0234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.9491 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.004E+004
      Log Koc:  4.954 

 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 = 2.318 (BCF = 208)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.436E+005  hours   (1.848E+004 days)
    Half-Life from Model Lake : 4.839E+006  hours   (2.016E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0118          1.15         1000       
   Water     12.5            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  2.45            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement