InChI=1/C10H15N/c1-3-11-9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	23350
Empirical Formula:	C₁₀H₁₅N
Molecular Weight:	149.2328
Nominal Mass:	149 Da
Average Mass:	149.2328 Da
Monoisotopic Mass:	149.120449 Da

Systematic Name:

N-ethyl-1-phenylethanamine

SMILES:

N(CC)C(c1ccccc1)C Copy

InChI:

InChI=1/C10H15N/c1-3-11-9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3 Copy

InChIKey:

GJKPTDGTWOVONJ-UHFFFAOYAN

Std. InChI:

InChI=1S/C10H15N/c1-3-11-9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3 Copy

Std. InChIKey:

GJKPTDGTWOVONJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.40	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.67	ACD/LogD (pH 7.4):	0.1
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	2.4
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.502	Molar Refractivity:	48.66 cm³
Molar Volume:	164.8 cm³	Polarizability:	19.29 10^-24cm³
Surface Tension:	31.3 dyne/cm	Density:	0.905 g/cm³
Flash Point:	72.3 °C	Enthalpy of Vaporization:	43.66 kJ/mol
Boiling Point:	200.4 °C at 760 mmHg	Vapour Pressure:	0.326 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6373
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4280 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.022E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -4.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3830
   Biowin6 (MITI Non-Linear Model):   0.3239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6543
 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):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 6.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  6.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  5.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6887 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1644
      Log Koc:  3.216 

 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 = 1.182 (BCF = 15.2)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        303  hours   (12.63 days)
    Half-Life from Model Lake :       3408  hours   (142 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           2.71         1000       
   Water     27.9            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 438 hr

SimBioSys LASSO