ChemSpider 2D Image | 3-(7-Methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal | C15H16O4

3-(7-Methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal

  • Molecular FormulaC15H16O4
  • Average mass260.285 Da
  • Monoisotopic mass260.104858 Da
  • ChemSpider ID4477732

More details:

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

2H-1-Benzopyran-8-propanal, 7-methoxy-α,α-dimethyl-2-oxo- [ACD/Index Name]
3-(7-Methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal [ACD/IUPAC Name]
3-(7-Methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal [German] [ACD/IUPAC Name]
3-(7-Méthoxy-2-oxo-2H-chromén-8-yl)-2,2-diméthylpropanal [French] [ACD/IUPAC Name]
5980-07-4 [RN]
04/07/5980
3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanal
7-Methoxy-8-(2'-formyl-2'-methylpropyl) coumarin
7-Methoxy-8-(2-formyl-2-methylpropyl)coumarin
7-Methoxy-8-(2'-Methyl-2'-formylpropyl)coumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 186.6±28.8 °C
Index of Refraction: 1.547
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.51
ACD/KOC (pH 5.5): 709.72
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.51
ACD/KOC (pH 7.4): 709.72
Polar Surface Area: 53 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 220.8±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-007  (Modified Grain method)
    Subcooled liquid VP: 9.49E-006 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):  150.5
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -7.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0851
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9301
   Biowin6 (MITI Non-Linear Model):   0.8960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2759
 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):  0.00127 Pa (9.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.00194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0789 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9756 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.038 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 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 = 1.229 (BCF = 16.93)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.658E+005  hours   (4.024E+004 days)
    Half-Life from Model Lake : 1.054E+007  hours   (4.39E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0084          3.11         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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