ChemSpider 2D Image | (1aR,7bS)-5-({[(2S,3S,6S)-6-Ethyl-2-phenyl-3-piperidinyl]amino}methyl)-6-methoxy-3-methyl-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one | C26H33N3O2

(1aR,7bS)-5-({[(2S,3S,6S)-6-Ethyl-2-phenyl-3-piperidinyl]amino}methyl)-6-methoxy-3-methyl-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one

  • Molecular FormulaC26H33N3O2
  • Average mass419.559 Da
  • Monoisotopic mass419.257263 Da
  • ChemSpider ID8064019

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1aR,7bS)-5-({[(2S,3S,6S)-6-Ethyl-2-phenyl-3-piperidinyl]amino}methyl)-6-methoxy-3-methyl-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]chinolin-2-on [German] [ACD/IUPAC Name]
(1aR,7bS)-5-({[(2S,3S,6S)-6-Éthyl-2-phényl-3-pipéridinyl]amino}méthyl)-6-méthoxy-3-méthyl-1,1a,3,7b-tétrahydro-2H-cyclopropa[c]quinoléin-2-one [French] [ACD/IUPAC Name]
(1aR,7bS)-5-({[(2S,3S,6S)-6-Ethyl-2-phenyl-3-piperidinyl]amino}methyl)-6-methoxy-3-methyl-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one [ACD/IUPAC Name]
2H-Cyclopropa[c]quinolin-2-one, 5-[[[(2S,3S,6S)-6-ethyl-2-phenyl-3-piperidinyl]amino]methyl]-1,1a,3,7b-tetrahydro-6-methoxy-3-methyl-, (1aR,7bS)- [ACD/Index Name]
(1aR,7bS)-5-({[(2S,3S,6S)-6-ethyl-2-phenylpiperidin-3-yl]amino}methyl)-6-methoxy-3-methyl-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one
368832-42-2 [RN]
CP-728663

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 635.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.0±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 16.27
Polar Surface Area: 54 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 348.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    Subcooled liquid VP: 4.44E-010 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):  0.8179
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -15.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3803
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1557  (months      )
   Biowin4 (Primary Survey Model) :   3.5479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1591
 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):  5.92E-008 Pa (4.44E-010 mm Hg)
  Log Koa (Koawin est  ): 19.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.7 
       Octanol/air (Koa) model:  3.74E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.4592 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 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    :  6.316E+005
      Log Koc:  5.800 

 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 = 2.412 (BCF = 258.3)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.814E+013  hours   (2.839E+012 days)
    Half-Life from Model Lake : 7.433E+014  hours   (3.097E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       2.7e-007        1.01         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement