InChI=1/C13H19N/c1-2-6-12(7-3-1)10-11-14-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	4034138
Empirical Formula:	C₁₃H₁₉N
Molecular Weight:	189.2967
Nominal Mass:	189 Da
Average Mass:	189.2967 Da
Monoisotopic Mass:	189.15175 Da

Systematic Name:

N-(2-phenylethyl)cyclopentanamine

SMILES:

c1(ccccc1)CCNC2CCCC2 Copy

InChI:

InChI=1/C13H19N/c1-2-6-12(7-3-1)10-11-14-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2 Copy

InChIKey:

FGHWNDVNDXTOLR-UHFFFAOYAO

Std. InChI:

InChI=1S/C13H19N/c1-2-6-12(7-3-1)10-11-14-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2 Copy

Std. InChIKey:

FGHWNDVNDXTOLR-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.09	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.536	Molar Refractivity:	60.75 cm³
Molar Volume:	194.7 cm³	Polarizability:	24.08 10^-24cm³
Surface Tension:	37.1 dyne/cm	Density:	0.97 g/cm³
Flash Point:	136.1 °C	Enthalpy of Vaporization:	53.69 kJ/mol
Boiling Point:	297 °C at 760 mmHg	Vapour Pressure:	0.00138 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00244  (Modified Grain method)
    Subcooled liquid VP: 0.0044 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  440.4
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -4.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.1822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2180
 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):  0.587 Pa (0.0044 mm Hg)
  Log Koa (Koawin est  ): 7.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-006 
       Octanol/air (Koa) model:  9.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000185 
       Mackay model           :  0.000409 
       Octanol/air (Koa) model:  0.000748 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7646 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2357
      Log Koc:  3.372 

 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 = 2.058 (BCF = 114.4)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      331.5  hours   (13.81 days)
    Half-Life from Model Lake :       3732  hours   (155.5 days)

 Removal In Wastewater Treatment:
    Total removal:              15.09  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.77  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.255           2.55         1000       
   Water     24.4            360          1000       
   Soil      74.1            720          1000       
   Sediment  1.28            3.24e+003    0          
     Persistence Time: 465 hr

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