InChI=1/C9H11N/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9H,1,10H2

Inherent Properties, Identifiers and References

ChemSpider ID:	134811
Empirical Formula:	C₉H₁₁N
Molecular Weight:	133.1903
Nominal Mass:	133 Da
Average Mass:	133.1903 Da
Monoisotopic Mass:	133.089149 Da

Systematic Name:

1-phenylprop-2-en-1-amine

SMILES:

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

InChI:

InChI=1/C9H11N/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9H,1,10H2 Copy

InChIKey:

VESLRNDUOCLYDT-UHFFFAOYAL

Std. InChI:

InChI=1S/C9H11N/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9H,1,10H2 Copy

Std. InChIKey:

VESLRNDUOCLYDT-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	1.60	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.27	ACD/LogD (pH 7.4):	0.23
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	7.51
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.544	Molar Refractivity:	43.69 cm³
Molar Volume:	138.2 cm³	Polarizability:	17.32 10^-24cm³
Surface Tension:	36.7 dyne/cm	Density:	0.963 g/cm³
Flash Point:	91.5 °C	Enthalpy of Vaporization:	45.73 kJ/mol
Boiling Point:	220.9 °C at 760 mmHg	Vapour Pressure:	0.11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.217  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.433e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -4.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9661
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3991
   Biowin6 (MITI Non-Linear Model):   0.3418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5669
 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):  26.7 Pa (0.2 mm Hg)
  Log Koa (Koawin est  ): 6.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  5.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-006 
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  4.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9679 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 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): 6.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 0.718 (BCF = 5.224)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      842.6  hours   (35.11 days)
    Half-Life from Model Lake :       9289  hours   (387 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.369           3.16         1000       
   Water     33.8            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 405 hr

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases