InChI=1/C10H11NO/c1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-3,6,11H,4-5H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2111693
Empirical Formula:	C₁₀H₁₁NO
Molecular Weight:	161.2004
Nominal Mass:	161 Da
Average Mass:	161.2004 Da
Monoisotopic Mass:	161.084064 Da

Systematic Name:

6-methyl-2,3-dihydro-1H-quinolin-4-one

SMILES:

O=C2c1c(ccc(c1)C)NCC2 Copy

InChI:

InChI=1/C10H11NO/c1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-3,6,11H,4-5H2,1H3 Copy

InChIKey:

BRCJKLXFHFWGDE-UHFFFAOYAA

Std. InChI:

InChI=1S/C10H11NO/c1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-3,6,11H,4-5H2,1H3 Copy

Std. InChIKey:

BRCJKLXFHFWGDE-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.81	# 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:	0	Polar Surface Area:	20.31 Å²
Index of Refraction:	1.557	Molar Refractivity:	46.73 cm³
Molar Volume:	145 cm³	Polarizability:	18.52 10^-24cm³
Surface Tension:	39.7 dyne/cm	Density:	1.111 g/cm³
Flash Point:	149.9 °C	Enthalpy of Vaporization:	56.95 kJ/mol
Boiling Point:	327.3 °C at 760 mmHg	Vapour Pressure:	0.000204 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000597  (Modified Grain method)
    Subcooled liquid VP: 0.00239 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):  2212
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13227 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.725E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -6.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4986
   Biowin2 (Non-Linear Model)     :   0.2567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2982
   Biowin6 (MITI Non-Linear Model):   0.2009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7317
 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):  0.319 Pa (0.00239 mm Hg)
  Log Koa (Koawin est  ): 8.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-006 
       Octanol/air (Koa) model:  8.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00034 
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.00708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5432 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.92
      Log Koc:  1.543 

 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 = -0.201 (BCF = 0.6293)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+005  hours   (8371 days)
    Half-Life from Model Lake : 2.192E+006  hours   (9.133E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0325          3.11         1000       
   Water     29.4            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

SimBioSys LASSO