InChI=1/C18H31N/c1-4-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16(2)19-3/h11-14,16,19H,4-10,15H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	176956
Empirical Formula:	C₁₈H₃₁N
Molecular Weight:	261.4454
Nominal Mass:	261 Da
Average Mass:	261.4454 Da
Monoisotopic Mass:	261.24565 Da

Systematic Name:

N-methyl-1-(4-octylphenyl)propan-2-amine

SMILES:

N(C(Cc1ccc(cc1)CCCCCCCC)C)C Copy

InChI:

InChI=1/C18H31N/c1-4-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16(2)19-3/h11-14,16,19H,4-10,15H2,1-3H3 Copy

InChIKey:

KTCBWCSKNVRDIB-UHFFFAOYAA

Std. InChI:

InChI=1S/C18H31N/c1-4-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16(2)19-3/h11-14,16,19H,4-10,15H2,1-3H3 Copy

Std. InChIKey:

KTCBWCSKNVRDIB-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	6.12	# of Rule of 5 Violations:	1
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:	10	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.492	Molar Refractivity:	85.96 cm³
Molar Volume:	296.3 cm³	Polarizability:	34.08 10^-24cm³
Surface Tension:	31.8 dyne/cm	Density:	0.882 g/cm³
Flash Point:	143.7 °C	Enthalpy of Vaporization:	60.27 kJ/mol
Boiling Point:	357.3 °C at 760 mmHg	Vapour Pressure:	2.75E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000224 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):  1.042
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -3.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9947
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7945  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1361
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1783
 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):  0.0299 Pa (0.000224 mm Hg)
  Log Koa (Koawin est  ): 9.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.000513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00362 
       Mackay model           :  0.00797 
       Octanol/air (Koa) model:  0.0394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2056 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.984E+005
      Log Koc:  5.297 

 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 = 2.579 (BCF = 379.2)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.48  hours   (2.145 days)
    Half-Life from Model Lake :      697.1  hours   (29.05 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           2.49         1000       
   Water     6.29            360          1000       
   Soil      34.1            720          1000       
   Sediment  59.5            3.24e+003    0          
     Persistence Time: 1.02e+003 hr

SimBioSys LASSO