InChI=1/C11H15N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2072753
Empirical Formula:	C₁₁H₁₅N
Molecular Weight:	161.2435
Nominal Mass:	161 Da
Average Mass:	161.2435 Da
Monoisotopic Mass:	161.120449 Da

Systematic Name:

N-(1-phenylethyl)prop-2-en-1-amine

SMILES:

N(C\C=C)C(c1ccccc1)C Copy

InChI:

InChI=1/C11H15N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3 Copy

InChIKey:

GGNXWCWCESEPFK-UHFFFAOYAL

Std. InChI:

InChI=1S/C11H15N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3 Copy

Std. InChIKey:

GGNXWCWCESEPFK-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.61	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.32	ACD/LogD (pH 7.4):	1.09
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1.71
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	18.88
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.512	Molar Refractivity:	53.02 cm³
Molar Volume:	176.4 cm³	Polarizability:	21.02 10^-24cm³
Surface Tension:	31.7 dyne/cm	Density:	0.913 g/cm³
Flash Point:	89.4 °C	Enthalpy of Vaporization:	46.22 kJ/mol
Boiling Point:	225.6 °C at 760 mmHg	Vapour Pressure:	0.0855 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0663  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2803
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1389.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.019E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -4.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3654
   Biowin6 (MITI Non-Linear Model):   0.2657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5133
 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):  8.39 Pa (0.0629 mm Hg)
  Log Koa (Koawin est  ): 6.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-007 
       Octanol/air (Koa) model:  1.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-005 
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8214 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3032
      Log Koc:  3.482 

 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 = 1.455 (BCF = 28.51)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        319  hours   (13.29 days)
    Half-Life from Model Lake :       3587  hours   (149.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  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       0.204           1.94         1000       
   Water     26.1            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.302           3.24e+003    0          
     Persistence Time: 451 hr

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