ChemSpider 2D Image | 4-Butyl-7-methyl-2-oxo-6-(1-pyrrolidiniumylmethyl)-2H-chromen-5-olate | C19H25NO3

4-Butyl-7-methyl-2-oxo-6-(1-pyrrolidiniumylmethyl)-2H-chromen-5-olate

  • Molecular FormulaC19H25NO3
  • Average mass315.407 Da
  • Monoisotopic mass315.183441 Da
  • ChemSpider ID3138034

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

4-Butyl-7-methyl-2-oxo-6-(1-pyrrolidiniumylmethyl)-2H-chromen-5-olat [German] [ACD/IUPAC Name]
4-Butyl-7-methyl-2-oxo-6-(1-pyrrolidiniumylmethyl)-2H-chromen-5-olate [ACD/IUPAC Name]
4-Butyl-7-méthyl-2-oxo-6-(1-pyrrolidiniumylméthyl)-2H-chromén-5-olate [French] [ACD/IUPAC Name]
Pyrrolidinium, 1-[(4-butyl-5-hydroxy-7-methyl-2-oxo-2H-1-benzopyran-6-yl)methyl]-, inner salt [ACD/Index Name]
4-butyl-5-hydroxy-7-methyl-6-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
4-butyl-5-hydroxy-7-methyl-6-(pyrrolidin-1-ylmethyl)chromen-2-one
4-butyl-5-hydroxy-7-methyl-6-(pyrrolidinomethyl)coumarin
4-butyl-5-hydroxy-7-methyl-6-(pyrrolidinylmethyl)chromen-2-one
4-Butyl-5-hydroxy-7-methyl-6-pyrrolidin-1-ylmethyl-chromen-2-one
4-butyl-7-methyl-2-oxo-6-(pyrrolidin-1-ium-1-ylmethyl)chromen-5-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000097211 [DBID]
SMR000076817 [DBID]

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

    Density:
    Boiling Point: 479.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 243.5±28.7 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.42
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 3.19
    ACD/KOC (pH 7.4): 18.77
    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):  469.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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) =  116.73 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]:  1.627E-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)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3246
   Biowin6 (MITI Non-Linear Model):   0.1301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3336
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  80.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.5174 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 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): 0.978 (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       0.000414        0.723        1000       
   Water     10.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.21            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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