InChI=1/C16H27N/c1-3-4-5-6-10-13-16(14(2)17)15-11-8-7-9-12-15/h7-9,11-12,14,16H,3-6,10,13,17H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	52591
Empirical Formula:	C₁₆H₂₇N
Molecular Weight:	233.3923
Nominal Mass:	233 Da
Average Mass:	233.3923 Da
Monoisotopic Mass:	233.21435 Da

Systematic Name:

3-phenyldecan-2-amine

SMILES:

NC(C(c1ccccc1)CCCCCCC)C Copy

InChI:

InChI=1/C16H27N/c1-3-4-5-6-10-13-16(14(2)17)15-11-8-7-9-12-15/h7-9,11-12,14,16H,3-6,10,13,17H2,1-2H3 Copy

InChIKey:

CHZSTOWNELKWEC-UHFFFAOYAA

Std. InChI:

InChI=1S/C16H27N/c1-3-4-5-6-10-13-16(14(2)17)15-11-8-7-9-12-15/h7-9,11-12,14,16H,3-6,10,13,17H2,1-2H3 Copy

Std. InChIKey:

CHZSTOWNELKWEC-UHFFFAOYSA-N

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Identifiers

Predicted Properties

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

ACD/LogP:	5.34	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	2.25	ACD/LogD (pH 7.4):	2.61
ACD/BCF (pH 5.5):	5.45	ACD/BCF (pH 7.4):	12.68
ACD/KOC (pH 5.5):	15.49	ACD/KOC (pH 7.4):	36.01
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	9	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.501	Molar Refractivity:	76.36 cm³
Molar Volume:	259.1 cm³	Polarizability:	30.27 10^-24cm³
Surface Tension:	34.3 dyne/cm	Density:	0.9 g/cm³
Flash Point:	135.3 °C	Enthalpy of Vaporization:	56.72 kJ/mol
Boiling Point:	325.1 °C at 760 mmHg	Vapour Pressure:	0.000236 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00027  (Modified Grain method)
    Subcooled liquid VP: 0.000785 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):  12.61
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.576E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -3.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0814
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3290
   Biowin6 (MITI Non-Linear Model):   0.2464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1863
 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):  0.105 Pa (0.000785 mm Hg)
  Log Koa (Koawin est  ): 8.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.00803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3012 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.72E+004
      Log Koc:  4.888 

 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 = 3.242 (BCF = 1746)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      115.8  hours   (4.825 days)
    Half-Life from Model Lake :       1391  hours   (57.97 days)

 Removal In Wastewater Treatment:
    Total removal:              81.19  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.42  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           4.33         1000       
   Water     16.8            360          1000       
   Soil      58.1            720          1000       
   Sediment  24.7            3.24e+003    0          
     Persistence Time: 597 hr

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