ChemSpider 2D Image | O-Prenylumbelliferone | C14H14O3

O-Prenylumbelliferone

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID283585

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Featured data source



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

10387-50-5 [RN]
2H-1-Benzopyran-2-one, 7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
7-(3-Methyl-2-butenyloxy) coumarin
7-[(3-Methyl-2-buten-1-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(3-Methyl-2-buten-1-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
7-[(3-Méthyl-2-butén-1-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
O-Prenylumbelliferone
2H-1-BENZOPYRAN-2-ONE,7-[(3-METHYL-2-BUTEN-1-YL)OXY]-
7-((3-Methylbut-2-en-1-yl)oxy)-2H-chromen-2-one
More...

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

A-130 [DBID]
NSC267697 [DBID]
ZINC00388776 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 390.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 164.9±22.5 °C
Index of Refraction: 1.560
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.46
ACD/KOC (pH 5.5): 1080.58
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.46
ACD/KOC (pH 7.4): 1080.58
Polar Surface Area: 36 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 200.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 6.06E-005 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):  545.1
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  432.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.503E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -2.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4647
   Biowin2 (Non-Linear Model)     :   0.5960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8219  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4597
   Biowin6 (MITI Non-Linear Model):   0.2417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1764
 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):  0.00808 Pa (6.06E-005 mm Hg)
  Log Koa (Koawin est  ): 4.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  8.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  7.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.2123 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.536 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.860001 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.481 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.4
      Log Koc:  2.166 

 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 = 0.874 (BCF = 7.477)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.64  hours
    Half-Life from Model Lake :        276  hours   (11.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                3.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0626          0.332        1000       
   Water     31              360          1000       
   Soil      68.8            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 347 hr




                    

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