ChemSpider 2D Image | (+)-N,N-dimethylphenethylamine | C10H15N

(+)-N,N-dimethylphenethylamine

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID93086
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(+)-N,N-dimethylphenethylamine
(1R)-N,N-Dimethyl-1-phenylethanamin [German] [ACD/IUPAC Name]
(1R)-N,N-Dimethyl-1-phenylethanamine [ACD/IUPAC Name]
(1R)-N,N-Diméthyl-1-phényléthanamine [French] [ACD/IUPAC Name]
19342-01-9 [RN]
242-976-2 [EINECS]
Benzenemethanamine, N,N,α-trimethyl-, (R)-
Benzenemethanamine, N,N,α-trimethyl-, (αR)- [ACD/Index Name]
R-(+)-N,N-Dimethyl-1-phenylethylamine
(1R)-N,N-dimethyl-1-phenyl-ethanamine
More...

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

13X1WU55OQ [DBID]
242071_ALDRICH [DBID]
UNII:13X1WU55OQ [DBID]
UNII-13X1WU55OQ [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.510
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.13
Polar Surface Area: 3 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 163.3±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.395  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.105e+004
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4740.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.020E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -3.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5993
   Biowin2 (Non-Linear Model)     :   0.6144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.1543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7034
 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):  48.1 Pa (0.361 mm Hg)
  Log Koa (Koawin est  ): 5.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-008 
       Octanol/air (Koa) model:  2.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-006 
       Mackay model           :  4.99E-006 
       Octanol/air (Koa) model:  1.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3648 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1057
      Log Koc:  3.024 

 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 = 0.966 (BCF = 9.253)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      184.2  hours   (7.674 days)
    Half-Life from Model Lake :       2112  hours   (87.98 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           2.81         1000       
   Water     28.2            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 823 hr




                    

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