InChI=1/C19H26N2O3/c1-2-20-13-10-15-16(19(20)23)8-7-9-17(15)24-14-18(22)21-11-5-3-4-6-12-21/h7-9H,2-6,10-14H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3425087
Empirical Formula:	C₁₉H₂₆N₂O₃
Molecular Weight:	330.4213
Nominal Mass:	330 Da
Average Mass:	330.4213 Da
Monoisotopic Mass:	330.194343 Da

Systematic Name:

5-(2-azepan-1-yl-2-oxoethoxy)-2-ethyl-3,4-dihydroisoquinolin-1(2H)-one

SMILES:

O=C(N1CCCCCC1)COc3cccc2C(=O)N(CC)CCc23 Copy

InChI:

InChI=1/C19H26N2O3/c1-2-20-13-10-15-16(19(20)23)8-7-9-17(15)24-14-18(22)21-11-5-3-4-6-12-21/h7-9H,2-6,10-14H2,1H3 Copy

InChIKey:

MISFDNVQYRSJES-UHFFFAOYAZ

Std. InChI:

InChI=1S/C19H26N2O3/c1-2-20-13-10-15-16(19(20)23)8-7-9-17(15)24-14-18(22)21-11-5-3-4-6-12-21/h7-9H,2-6,10-14H2,1H3 Copy

Std. InChIKey:

MISFDNVQYRSJES-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.29	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.29	ACD/LogD (pH 7.4):	2.29
ACD/BCF (pH 5.5):	32.25	ACD/BCF (pH 7.4):	32.25
ACD/KOC (pH 5.5):	418.25	ACD/KOC (pH 7.4):	418.25
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	49.85 Å²
Index of Refraction:	1.553	Molar Refractivity:	91.88 cm³
Molar Volume:	286.8 cm³	Polarizability:	36.42 10^-24cm³
Surface Tension:	45.5 dyne/cm	Density:	1.151 g/cm³
Flash Point:	295.7 °C	Enthalpy of Vaporization:	84.92 kJ/mol
Boiling Point:	565.3 °C at 760 mmHg	Vapour Pressure:	8.4E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-010  (Modified Grain method)
    Subcooled liquid VP: 5.79E-008 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):  114.8
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18059 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.609E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6632
   Biowin2 (Non-Linear Model)     :   0.5670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2595
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7652
 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):  7.72E-006 Pa (5.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.0409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.766 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.6404 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1759
      Log Koc:  3.245 

 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 = 0.968 (BCF = 9.283)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.904E+007  hours   (2.044E+006 days)
    Half-Life from Model Lake :  5.35E+008  hours   (2.229E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00377         0.582        1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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