ChemSpider 2D Image | IN00362 | C15H16O3

IN00362

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID61761

More details:






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

2H-1-Benzopyran-2-one, 7-methoxy-6- (3-methyl-2-butenyl)-
2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-
581-31-7 [RN]
7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthoxy-6-(3-méthyl-2-butén-1-yl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Coumarin, 7-methoxy-6- (3-methyl-2-butenyl)-
Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-
More...

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

AIDS011993 [DBID]
AIDS-011993 [DBID]
NCI60_002737 [DBID]
NSC 31869 [DBID]
NSC31869 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in <ital>C itropsis articulata</ital>. ChEBI CHEBI:69041
      A member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in C; itro psis articulata. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69041
  • Gas Chromatography
    • Retention Index (Kovats):

      2059 (estimated with error: 89) NIST Spectra mainlib_11815
    • Retention Index (Normal Alkane):

      2086.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 5 min; CAS no: 581317; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chouchi, D.; Barth, D.; Reverchon, E.; Porta, G.D., Bigarade peel oil fractionation by supercritical carbon dioxide desorption, J. Agric. Food Chem., 44, 1996, 1100-1104.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 166.0±22.5 °C
Index of Refraction: 1.557
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.43
ACD/KOC (pH 5.5): 1766.88
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.43
ACD/KOC (pH 7.4): 1766.88
Polar Surface Area: 36 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 216.9±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  10.84
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.607E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -4.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9920
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5049
   Biowin6 (MITI Non-Linear Model):   0.3779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4140
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  3.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.00292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6183 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1747
      Log Koc:  3.242 

 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 = 2.339 (BCF = 218.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      628.4  hours   (26.18 days)
    Half-Life from Model Lake :       6986  hours   (291.1 days)

 Removal In Wastewater Treatment:
    Total removal:              27.88  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.52  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0208          0.47         1000       
   Water     17.1            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  3.6             8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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