Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.


ChemSpider 2D Image | N,N-Diethyl-2-phenyl-1-butanamine | C14H23N

N,N-Diethyl-2-phenyl-1-butanamine

  • Molecular FormulaC14H23N
  • Average mass205.339 Da
  • Monoisotopic mass205.183044 Da
  • ChemSpider ID10617475

More details:






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

Benzeneethanamine, N,N,β-triethyl- [ACD/Index Name]
N,N-Diethyl-2-phenyl-1-butanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-phenyl-1-butanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-phényl-1-butanamine [French] [ACD/IUPAC Name]

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

Density: 0.9±0.0 g/cm3
Boiling Point: 274.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 51.3±0.0 kJ/mol
Flash Point: 109.4±0.0 °C
Index of Refraction: 1.499
Molar Refractivity: 67.3±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.69
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 8.28
Polar Surface Area: 3 Å2
Polarizability: 26.7±0.0 10-24cm3
Surface Tension: 32.4±0.0 dyne/cm
Molar Volume: 229.3±0.0 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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00789  (Modified Grain method)
    Subcooled liquid VP: 0.009 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):  193.2
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   9.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6273
   Biowin2 (Non-Linear Model)     :   0.5612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.1676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7139
 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):  1.2 Pa (0.009 mm Hg)
  Log Koa (Koawin est  ): 7.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-006 
       Octanol/air (Koa) model:  4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.03E-005 
       Mackay model           :  0.0002 
       Octanol/air (Koa) model:  0.00032 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2681 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.377E+004
      Log Koc:  4.139 

 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 = 2.307 (BCF = 203)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      93.76  hours   (3.907 days)
    Half-Life from Model Lake :       1143  hours   (47.63 days)

 Removal In Wastewater Treatment:
    Total removal:              26.45  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.79  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           2.49         1000       
   Water     16.7            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  3.19            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement