ChemSpider 2D Image | N,N-DIETHYLPHENETHYLAMINE | C12H19N

N,N-DIETHYLPHENETHYLAMINE

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID2980192

More details:

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

5300-21-0 [RN]
Benzeneethanamine, N,N-diethyl- [ACD/Index Name]
N,N-diethyl-2-phenylethan-1-amine
N,N-Diethyl-2-phenylethanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-phenylethanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-phényléthanamine [French] [ACD/IUPAC Name]
N,N-DIETHYLPHENETHYLAMINE
Benzeneethanamine, N,N-diethyl-,
diethyl(2-phenylethyl)amine
MFCD00957648
More...

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

6SRW0NRG0F [DBID]
UNII:6SRW0NRG0F [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 247.0±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.4±3.0 kJ/mol
    Flash Point: 94.3±18.4 °C
    Index of Refraction: 1.506
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.16
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.16
    Polar Surface Area: 3 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 195.5±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0317  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1594
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-006  atm-m3/mole
   Group Method:   4.66E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.639E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -3.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6406
   Biowin2 (Non-Linear Model)     :   0.6558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2343
   Biowin6 (MITI Non-Linear Model):   0.1640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7007
 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):  4.09 Pa (0.0307 mm Hg)
  Log Koa (Koawin est  ): 6.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-007 
       Octanol/air (Koa) model:  8.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.65E-005 
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  6.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3849 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4311
      Log Koc:  3.635 

 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 = 1.608 (BCF = 40.53)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      168.6  hours   (7.027 days)
    Half-Life from Model Lake :       1951  hours   (81.31 days)

 Removal In Wastewater Treatment:
    Total removal:               5.93  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           2.56         1000       
   Water     19.4            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.442           8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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