ChemSpider 2D Image | (3R)-1-[(3-Benzyl-5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-6-yl)methyl]-3-methylpiperidinium | C25H30NO3

(3R)-1-[(3-Benzyl-5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-6-yl)methyl]-3-methylpiperidinium

  • Molecular FormulaC25H30NO3
  • Average mass392.510 Da
  • Monoisotopic mass392.222015 Da
  • ChemSpider ID5353162

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1-[(3-Benzyl-5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-6-yl)methyl]-3-methylpiperidinium [ACD/IUPAC Name]
(3R)-1-[(3-Benzyl-5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-6-yl)methyl]-3-methylpiperidinium [German] [ACD/IUPAC Name]
(3R)-1-[(3-Benzyl-5-hydroxy-4,7-diméthyl-2-oxo-2H-chromén-6-yl)méthyl]-3-méthylpipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-[[5-hydroxy-4,7-dimethyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-6-yl]methyl]-3-methyl-, (3R)- [ACD/Index Name]

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

ZINC01264588 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 562.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 294.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 19.21
ACD/KOC (pH 5.5): 45.85
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 187.48
ACD/KOC (pH 7.4): 447.46
Polar Surface Area: 51 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-013  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1.191
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.408E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8833
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1481  (months      )
   Biowin4 (Primary Survey Model) :   3.1314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0579
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4412
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 17.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  4.1E+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 = 249.4517 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.247E+006
      Log Koc:  6.352 

 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 = 3.854 (BCF = 7144)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.735E+009  hours   (4.056E+008 days)
    Half-Life from Model Lake : 1.062E+011  hours   (4.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00153         0.238        1000       
   Water     2.98            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement