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Search term: LEBBYADQJKNVFP-UHFFFAOYAS
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Inherent Properties, Identifiers and References
ChemSpider ID: 2841480
Empirical Formula: C30H30N2O3
Molecular Weight: 466.5708
Nominal Mass: 466 Da
Average Mass: 466.5708 Da
Monoisotopic Mass: 466.225643 Da
Systematic Name: (4-benzyl-1-piperidyl)-[2-(3,4-dimethoxyphenyl)-4-quinolyl]methan​one
SMILES: O=C(c2c3ccccc3nc(c1ccc(OC)c(OC)c1)c2)N5CCC(Cc4ccccc4)CC5
InChI: InChI=1/C30H30N2O3/c1-34-28-13-12-23(19-29(28)35-2)27-20-25(24-10​-6-7-11-26(24)31-27)30(33)32-16-14-22(15-17-32)18-21-8-4-3-5-9-21​/h3-13,19-20,22H,14-18H2,1-2H3
InChIKey: LEBBYADQJKNVFP-UHFFFAOYAS
Std. InChI:
Std. InChIKey: -
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 4.83 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.83 ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 5.5): 2744.74 ACD/BCF (pH 7.4): 2757.32
ACD/KOC (pH 5.5): 10053.17 ACD/KOC (pH 7.4): 10099.24
#H bond acceptors: 5 #H bond donors: 0
#Freely Rotating Bonds: 6 Polar Surface Area: 51.66 Å2
Index of Refraction: 1.626 Molar Refractivity: 139.31 cm3
Molar Volume: 393.4 cm3 Polarizability: 55.23 10-24cm3
Surface Tension: 50.2 dyne/cm Density: 1.185 g/cm3
Flash Point: 348.7 °C Enthalpy of Vaporization: 96.2 kJ/mol
Boiling Point: 652.9 °C at 760 mmHg Vapour Pressure: 6.27E-17 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-014  (Modified Grain method)
    Subcooled liquid VP: 9.71E-012 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):  0.01373
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.646E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -14.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1821
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9448  (months      )
   Biowin4 (Primary Survey Model) :   3.4706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0155
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1197
 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):  1.29E-009 Pa (9.71E-012 mm Hg)
  Log Koa (Koawin est  ): 20.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+003 
       Octanol/air (Koa) model:  8.73E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8348 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.026E+007
      Log Koc:  7.011 

 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 = 3.745 (BCF = 5565)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+013  hours   (1.301E+012 days)
    Half-Life from Model Lake : 3.407E+014  hours   (1.419E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       2.03e-005       3.26         1000       
   Water     3.05            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 4.81e+003 hr