ChemSpider 2D Image | MFCD00420385 | C15H16O5

MFCD00420385

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID695325

More details:






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

2H-1-Benzopyran-8-propanoic acid, 5-methoxy-2,2-dimethyl-β-oxo- [ACD/Index Name]
3-(5-methoxy-2,2-dimethyl-1-benzopyran-8-yl)-3-oxopropanoic acid
3-(5-Methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxopropanoic acid [ACD/IUPAC Name]
3-(5-Methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 3-(5-méthoxy-2,2-diméthyl-2H-chromén-8-yl)-3-oxopropanoïque [French] [ACD/IUPAC Name]
MFCD00420385
[30265-59-9]
3-(5-Methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxo-propionic acid
30265-59-9 [RN]
C15H16O5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00015475 [DBID]
DivK1c_007046 [DBID]
KBio1_001990 [DBID]
KBio2_002024 [DBID]
KBio2_004592 [DBID]
KBio2_007160 [DBID]
KBio3_002591 [DBID]
KBioGR_002197 [DBID]
KBioSS_002024 [DBID]
MLS000105991 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 186.3±22.2 °C
Index of Refraction: 1.550
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 225.7±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  218.4
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.563E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7754
   Biowin2 (Non-Linear Model)     :   0.8858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8133  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7266
   Biowin6 (MITI Non-Linear Model):   0.5859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1021
 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):  0.000645 Pa (4.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00465 
       Octanol/air (Koa) model:  23.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.2270 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.708 Min
   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): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.1
      Log Koc:  1.303 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.11E+009  hours   (3.379E+008 days)
    Half-Life from Model Lake : 8.847E+010  hours   (3.686E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       1.17e-006       0.921        1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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