InChI=1/C15H17NO/c1-16(11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)17/h2-10,17H,11-12H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	684412
Empirical Formula:	C₁₅H₁₇NO
Molecular Weight:	227.3016
Nominal Mass:	227 Da
Average Mass:	227.3016 Da
Monoisotopic Mass:	227.131014 Da

Systematic Name:

2-{[benzyl(methyl)amino]methyl}phenol

SMILES:

Oc1ccccc1CN(Cc2ccccc2)C Copy

InChI:

InChI=1/C15H17NO/c1-16(11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)17/h2-10,17H,11-12H2,1H3 Copy

InChIKey:

JHUBRCDHFNSCKX-UHFFFAOYAY

Std. InChI:

InChI=1S/C15H17NO/c1-16(11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)17/h2-10,17H,11-12H2,1H3 Copy

Std. InChIKey:

JHUBRCDHFNSCKX-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	3.11	# 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:	2	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	12.47 Å²
Index of Refraction:	1.603	Molar Refractivity:	70.52 cm³
Molar Volume:	205.1 cm³	Polarizability:	27.95 10^-24cm³
Surface Tension:	46.7 dyne/cm	Density:	1.108 g/cm³
Flash Point:	148.6 °C	Enthalpy of Vaporization:	59.83 kJ/mol
Boiling Point:	332.7 °C at 760 mmHg	Vapour Pressure:	7.41E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-006  (Modified Grain method)
    Subcooled liquid VP: 3.21E-005 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):  3516
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1548.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -8.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6780
   Biowin2 (Non-Linear Model)     :   0.5660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0217
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8930
 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):  0.00428 Pa (3.21E-005 mm Hg)
  Log Koa (Koawin est  ): 11.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000701 
       Octanol/air (Koa) model:  0.226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0247 
       Mackay model           :  0.0531 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2254 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.362E+004
      Log Koc:  4.640 

 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 = 1.590 (BCF = 38.9)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.559E+007  hours   (1.483E+006 days)
    Half-Life from Model Lake : 3.883E+008  hours   (1.618E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000196        1.97         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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