ChemSpider 2D Image | (3R,4S)-6-Benzyl-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one | C25H26N2O4

(3R,4S)-6-Benzyl-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID166928
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,4S)-6-Benzyl-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]chinolin-5-on [German] [ACD/IUPAC Name]
(3R,4S)-6-Benzyl-3-hydroxy-2,2-diméthyl-4-(2-oxo-1-pyrrolidinyl)-2,3,4,6-tétrahydro-5H-pyrano[3,2-c]quinoléin-5-one [French] [ACD/IUPAC Name]
(3R,4S)-6-Benzyl-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one [ACD/IUPAC Name]
5H-Pyrano[3,2-c]quinolin-5-one, 2,3,4,6-tetrahydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-(phenylmethyl)-, (3R,4S)- [ACD/Index Name]
(3R,4S)-6-BENZYL-3-HYDROXY-2,2-DIMETHYL-4-(2-OXOPYRROLIDIN-1-YL)-2,3,4,6-TETRAHYDRO-5H-PYRANO[3,2-C]QUINOLIN-5-ONE
1-[(3R,4S)-6-BENZYL-3-HYDROXY-2,2-DIMETHYL-5-OXO-2H,3H,4H,5H,6H-PYRANO[3,2-C]QUINOLIN-4-YL]PYRROLIDIN-2-ONE
1-[(3R,4S)-6-BENZYL-3-HYDROXY-2,2-DIMETHYL-5-OXO-3H,4H-PYRANO[3,2-C]QUINOLIN-4-YL]PYRROLIDIN-2-ONE
139232-80-7 [RN]
5H-Pyrano(3,2-c)quinolin-5-one, 2,3,4,6-tetrahydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-(phenylmethyl)-, trans-

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

Bms 188107 [DBID]
Bms-188107 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 333.3±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.76
ACD/KOC (pH 5.5): 1182.45
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.75
ACD/KOC (pH 7.4): 1182.44
Polar Surface Area: 70 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 309.8±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-017  (Modified Grain method)
    Subcooled liquid VP: 2.84E-014 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):  152.3
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2461.5 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 :   4.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -15.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7241
   Biowin2 (Non-Linear Model)     :   0.5530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1271  (months      )
   Biowin4 (Primary Survey Model) :   3.6260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0538
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8467
 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):  3.79E-012 Pa (2.84E-014 mm Hg)
  Log Koa (Koawin est  ): 17.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E+005 
       Octanol/air (Koa) model:  3.61E+004 
   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 = 131.9377 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   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    :  956.5
      Log Koc:  2.981 

 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 = 0.372 (BCF = 2.353)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+014  hours   (1.223E+013 days)
    Half-Life from Model Lake : 3.203E+015  hours   (1.334E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00204         0.334        1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr




                    

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