ChemSpider 2D Image | 2-Benzylethyldimethylamine | C11H17N

2-Benzylethyldimethylamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID23523

More details:






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

2-Benzylethyldimethylamine
Benzenepropanamine, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-3-phenyl-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3-phenyl-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3-phényl-1-propanamine [French] [ACD/IUPAC Name]
Propylamine, N,N-dimethyl-3-phenyl-
1199-99-1 [RN]
1-dimethylamino-3-phenylpropane
Benzenepropanamine,N,N-dimethyl-
dimethyl(3-phenylpropyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3977/0169437 [DBID]
USAF EL-40 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 226.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 82.6±18.4 °C
Index of Refraction: 1.509
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.94
Polar Surface Area: 3 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 179.0±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) =  2.73
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.082  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3140
       log Kow used: 2.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3600 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.58 mg/L
    Wat Sol (Exper. database match) =  3600.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-006  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.610E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (exp database)
  Log Kaw used:  -3.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.6992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2266
   Biowin6 (MITI Non-Linear Model):   0.1607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7267
 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):  10.3 Pa (0.0772 mm Hg)
  Log Koa (Koawin est  ): 6.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-007 
       Octanol/air (Koa) model:  6.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  4.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6206 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2130
      Log Koc:  3.328 

 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 = 1.402 (BCF = 25.24)
       log Kow used: 2.73 (expkow database)

 Volatilization from Water:
    Henry LC:  4.55E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      165.7  hours   (6.905 days)
    Half-Life from Model Lake :       1915  hours   (79.79 days)

 Removal In Wastewater Treatment:
    Total removal:               4.19  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.83  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       0.149           2.96         1000       
   Water     21              900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.269           8.1e+003     0          
     Persistence Time: 963 hr




                    

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