ChemSpider 2D Image | 8-Methyl-2-oxo-6-(1-piperidiniumylmethyl)-4-propyl-2H-chromen-7-olate | C19H25NO3

8-Methyl-2-oxo-6-(1-piperidiniumylmethyl)-4-propyl-2H-chromen-7-olate

  • Molecular FormulaC19H25NO3
  • Average mass315.407 Da
  • Monoisotopic mass315.183441 Da
  • ChemSpider ID3503139

More details:






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

8-Methyl-2-oxo-6-(1-piperidiniumylmethyl)-4-propyl-2H-chromen-7-olat [German] [ACD/IUPAC Name]
8-Methyl-2-oxo-6-(1-piperidiniumylmethyl)-4-propyl-2H-chromen-7-olate [ACD/IUPAC Name]
8-Méthyl-2-oxo-6-(1-pipéridiniumylméthyl)-4-propyl-2H-chromén-7-olate [French] [ACD/IUPAC Name]
Piperidinium, 1-[(7-hydroxy-8-methyl-2-oxo-4-propyl-2H-1-benzopyran-6-yl)methyl]-, inner salt [ACD/Index Name]
7-hydroxy-8-methyl-6-(piperidin-1-ylmethyl)-4-propyl-2H-chromen-2-one
7-hydroxy-8-methyl-6-(piperidin-1-ylmethyl)-4-propylchromen-2-one
7-hydroxy-8-methyl-6-(piperidylmethyl)-4-propylchromen-2-one
7-Hydroxy-8-methyl-6-piperidin-1-ylmethyl-4-propyl-chromen-2-one
843637-90-1 [RN]
8-methyl-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-7-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000081526 [DBID]
SMR000043278 [DBID]

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

Density:
Boiling Point: 480.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 244.5±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.65
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 18.91
ACD/KOC (pH 7.4): 124.90
Polar Surface Area: 54 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.33E-008 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):  95.41
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.65 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 :   1.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7368
   Biowin2 (Non-Linear Model)     :   0.8667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2950
   Biowin6 (MITI Non-Linear Model):   0.1098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1619
 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):  3.11E-006 Pa (2.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  80.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4624 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.952E+004
      Log Koc:  4.842 

 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 = 2.552 (BCF = 356.7)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.386E+008  hours   (3.494E+007 days)
    Half-Life from Model Lake : 9.148E+009  hours   (3.812E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000444        0.962        1000       
   Water     10.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.2             8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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