ChemSpider 2D Image | 7-Butoxy-3-(2-hydroxypropyl)-4-methyl-2H-chromen-2-one | C17H22O4

7-Butoxy-3-(2-hydroxypropyl)-4-methyl-2H-chromen-2-one

  • Molecular FormulaC17H22O4
  • Average mass290.354 Da
  • Monoisotopic mass290.151794 Da
  • ChemSpider ID2596220

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

2H-1-Benzopyran-2-one, 7-butoxy-3-(2-hydroxypropyl)-4-methyl- [ACD/Index Name]
7-Butoxy-3-(2-hydroxypropyl)-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Butoxy-3-(2-hydroxypropyl)-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Butoxy-3-(2-hydroxypropyl)-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
496969-63-2 [RN]
7-butoxy-3-(2-hydroxypropyl)-4-methylchromen-2-one
7-butoxy-3-[(2R)-2-hydroxypropyl]-4-methylchromen-2-one
AC1MOTQ4
AGN-PC-0K9CW4
AKOS005554632
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-375/14491147 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 452.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 162.6±22.2 °C
    Index of Refraction: 1.535
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 259.86
    ACD/KOC (pH 5.5): 1862.41
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 259.86
    ACD/KOC (pH 7.4): 1862.41
    Polar Surface Area: 56 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 258.6±3.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  37.67
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.789E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -8.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1826
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0979  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7213
   Biowin6 (MITI Non-Linear Model):   0.7218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4141
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6392 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.572 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
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.5
      Log Koc:  2.482 

 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 = 1.426 (BCF = 26.68)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.564E+006  hours   (2.735E+005 days)
    Half-Life from Model Lake :  7.16E+007  hours   (2.983E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0238          0.282        1000       
   Water     23              360          1000       
   Soil      75.7            720          1000       
   Sediment  1.28            3.24e+003    0          
     Persistence Time: 502 hr

    Click to predict properties on the Chemicalize site


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