ChemSpider 2D Image | 6-{[Butyl(ethyl)amino]methyl}-7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C19H25NO3

6-{[Butyl(ethyl)amino]methyl}-7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

  • Molecular FormulaC19H25NO3
  • Average mass315.407 Da
  • Monoisotopic mass315.183441 Da
  • ChemSpider ID4608143

More details:

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

6-{[Butyl(ethyl)amino]methyl}-7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
6-{[Butyl(ethyl)amino]methyl}-7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
6-{[Butyl(éthyl)amino]méthyl}-7-hydroxy-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 6-[(butylethylamino)methyl]-2,3-dihydro-7-hydroxy- [ACD/Index Name]
benzo[b]cyclopenta[d]pyran-6-methanaminium, N-butyl-N-ethyl-1,2,3,4-tetrahydro-7-hydroxy-4-oxo-, inner salt
303119-97-3 [RN]
6-[(butylethylamino)methyl]-7-hydroxy-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
6-[[butyl(ethyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
6-[[butyl(ethyl)azaniumyl]methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
6-{[butyl(ethyl)ammonio]methyl}-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-olate

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

ChemDiv1_021828 [DBID]
EU-0005466 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 250.9±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 10.48
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 82.41
    ACD/KOC (pH 7.4): 413.26
    Polar Surface Area: 50 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 52.0±5.0 dyne/cm
    Molar Volume: 264.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  187
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.17 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 :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7905
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3153
   Biowin6 (MITI Non-Linear Model):   0.1298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9173
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  25.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.8372 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.944E+004
      Log Koc:  4.694 

 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 = 2.289 (BCF = 194.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.875E+008  hours   (2.448E+007 days)
    Half-Life from Model Lake : 6.409E+009  hours   (2.67E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000313        0.0252       1000       
   Water     12.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  2.29            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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