InChI=1/C27H29NO4/c1-3-31-21-12-7-11-20(17-21)25-24(18(2)28-22-13-8-14-23(29)26(22)25)27(30)32-16-15-19-9-5-4-6-10-19/h4-7,9-12,17,24-25,28H,2-3,8,13-16H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3655168
Empirical Formula:	C₂₇H₂₉NO₄
Molecular Weight:	431.5235
Nominal Mass:	431 Da
Average Mass:	431.5235 Da
Monoisotopic Mass:	431.209658 Da

Systematic Name:

2-phenylethyl 4-(3-ethoxyphenyl)-2-methylidene-5-oxo-1,2,3,4,5,6,7,8-octahydroquinoline-3-carboxylate

SMILES:

O=C(OCCc1ccccc1)C4C(=C)\N\C2=C(\C(=O)CCC2)C4c3cccc(OCC)c3 Copy

InChI:

InChI=1/C27H29NO4/c1-3-31-21-12-7-11-20(17-21)25-24(18(2)28-22-13-8-14-23(29)26(22)25)27(30)32-16-15-19-9-5-4-6-10-19/h4-7,9-12,17,24-25,28H,2-3,8,13-16H2,1H3 Copy

InChIKey:

XACMPJPRBZKMTC-UHFFFAOYAD

Std. InChI:

InChI=1S/C27H29NO4/c1-3-31-21-12-7-11-20(17-21)25-24(18(2)28-22-13-8-14-23(29)26(22)25)27(30)32-16-15-19-9-5-4-6-10-19/h4-7,9-12,17,24-25,28H,2-3,8,13-16H2,1H3 Copy

Std. InChIKey:

XACMPJPRBZKMTC-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	4.55	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.55	ACD/LogD (pH 7.4):	4.55
ACD/BCF (pH 5.5):	1684.28	ACD/BCF (pH 7.4):	1703.22
ACD/KOC (pH 5.5):	7074.03	ACD/KOC (pH 7.4):	7153.57
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	8	Polar Surface Area:	55.84 Å²
Index of Refraction:	1.601	Molar Refractivity:	123.14 cm³
Molar Volume:	359.1 cm³	Polarizability:	48.82 10^-24cm³
Surface Tension:	50.7 dyne/cm	Density:	1.2 g/cm³
Flash Point:	317.8 °C	Enthalpy of Vaporization:	89.55 kJ/mol
Boiling Point:	601.8 °C at 760 mmHg	Vapour Pressure:	1.94E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  0.4313
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05091 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.584E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -11.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2463
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2019  (months      )
   Biowin4 (Primary Survey Model) :   3.4201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3677
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  4.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.8798 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.879E+005
      Log Koc:  5.459 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.007E-005  L/mol-sec
  Kb Half-Life at pH 8:     548.141  years  
  Kb Half-Life at pH 7:    5481.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.504 (BCF = 3192)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.505E+010  hours   (1.46E+009 days)
    Half-Life from Model Lake : 3.824E+011  hours   (1.593E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.000112        0.835        1000       
   Water     4.23            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

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