ChemSpider 2D Image | (2-Amino-1-Phenylethyl)Dimethylamine | C10H16N2

(2-Amino-1-Phenylethyl)Dimethylamine

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID211210

More details:

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

(2-Amino-1-Phenylethyl)Dimethylamine
1,2-Ethanediamine, N1,N1-dimethyl-1-phenyl- [ACD/Index Name]
6342-21-8 [RN]
N1,N1-Dimethyl-1-phenyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N1,N1-Dimethyl-1-phenyl-1,2-ethanediamine [ACD/IUPAC Name]
N1,N1-Diméthyl-1-phényl-1,2-éthanediamine [French] [ACD/IUPAC Name]
(2-amino-1-phenylethyl) dimethylamine
[6342-21-8] [RN]
1,2-ethanediamine, N1,N1-dimethyl-1-phenyl-
1354549-45-3 [RN]
More...

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

MFCD01631934 [DBID]
NSC49411 [DBID]
  • Miscellaneous

    • Safety:

      20-23-26-36/37/39-45 Alfa Aesar H50291
      34 Alfa Aesar H50291
      8 Alfa Aesar H50291
      Danger Alfa Aesar H50291
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H50291
      H314 Alfa Aesar H50291
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H50291

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

Density: 1.0±0.1 g/cm3
Boiling Point: 217.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 81.6±16.9 °C
Index of Refraction: 1.539
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.22
Polar Surface Area: 29 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 166.9±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0198  (Modified Grain method)
    Subcooled liquid VP: 0.0294 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):  1.706e+005
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9329e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -7.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.7962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2535
   Biowin6 (MITI Non-Linear Model):   0.1183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4205
 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):  3.92 Pa (0.0294 mm Hg)
  Log Koa (Koawin est  ): 8.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-007 
       Octanol/air (Koa) model:  7.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.76E-005 
       Mackay model           :  6.12E-005 
       Octanol/air (Koa) model:  0.0058 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.0312 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1534
      Log Koc:  3.186 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.862E+006  hours   (7.758E+004 days)
    Half-Life from Model Lake : 2.031E+007  hours   (8.463E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00524         2.02         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 993 hr

Click to predict properties on the Chemicalize site


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