ChemSpider 2D Image | N-Methyl-2-phenylethanamine | C9H13N

N-Methyl-2-phenylethanamine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID11019

More details:



Featured data source



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

Benzeneethanamine, N-methyl- [ACD/Index Name]
N-Methyl-2-phenylethanamin [German] [ACD/IUPAC Name]
N-Methyl-2-phenylethanamine [ACD/IUPAC Name]
N-Méthyl-2-phényléthanamine [French] [ACD/IUPAC Name]
N-Methyl-β-phenylethylamine
α-Phenyl-β-methylaminoethane
(2-Phenylethyl)methylamine
1-Phenyl-2-methylamino-aethan [German]
1-Phenyl-2-methylamino-aethan
1-Phenyl-2-methylaminoethane
More...

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

68625_FLUKA [DBID]
BRN 0636347 [DBID]
BRN 0774319 [DBID]
CCRIS 5060 [DBID]
M68423_ALDRICH [DBID]
MFCD00008291 [DBID]
MLS000515893 [DBID]
NSC 113957 [DBID]
NSC 62015 [DBID]
NSC113957 [DBID]
More...
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1191 (estimated with error: 83) NIST Spectra mainlib_118564, replib_3258
      1154 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 589082; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
      1571 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 120 C; CAS no: 589082; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 201.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.509
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 147.6±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) =  1.80
    Log Kow (Exper. database match) =  1.91
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.267  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  206 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.087e+004
       log Kow used: 1.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-006  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (exp database)
  Log Kaw used:  -4.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3784
   Biowin6 (MITI Non-Linear Model):   0.3236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5790
 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):  32.7 Pa (0.245 mm Hg)
  Log Koa (Koawin est  ): 6.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  2.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-006 
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  2.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9427 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  994.2
      Log Koc:  2.997 

 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 = 0.771 (BCF = 5.898)
       log Kow used: 1.91 (expkow database)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1497  hours   (62.39 days)
    Half-Life from Model Lake : 1.643E+004  hours   (684.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           3.17         1000       
   Water     32.8            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 414 hr




                    

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