ChemSpider 2D Image | 7-Hydroxy-4-methoxymethylcoumarin | C11H10O4

7-Hydroxy-4-methoxymethylcoumarin

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID4537972

More details:

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

157101-77-4 [RN]
2H-1-Benzopyran-2-one, 7-hydroxy-4-(methoxymethyl)- [ACD/Index Name]
65692-17-3 [RN]
7-Hydroxy-4-(methoxymethyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-4-(methoxymethyl)-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-4-(méthoxyméthyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Hydroxy-4-methoxymethylcoumarin
[157101-77-4] [RN]
7-hydroxy-4-(methoxymethyl)chromen-2-one
7-Hydroxy-4-(methoxymethyl)coumarin
More...

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

MFCD00052607 [DBID]
ZINC00057928 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Cream powder Indofine [15-003]

    • Safety:

      26-37-60 Alfa Aesar A18562
      36/37/38 Alfa Aesar A18562
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18562
      H315-H319-H335 Alfa Aesar A18562
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18562
      Warning Alfa Aesar A18562
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18562

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

Density: 1.3±0.1 g/cm3
Boiling Point: 392.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 158.8±21.4 °C
Index of Refraction: 1.584
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.80
ACD/KOC (pH 5.5): 215.49
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.01
ACD/KOC (pH 7.4): 151.64
Polar Surface Area: 56 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 157.5±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  3.116e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5920
   Biowin2 (Non-Linear Model)     :   0.8374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9314  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8092  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5888
   Biowin6 (MITI Non-Linear Model):   0.5593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.00292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3967 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.850 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.87
      Log Koc:  1.880 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.321E+007  hours   (2.634E+006 days)
    Half-Life from Model Lake : 6.896E+008  hours   (2.873E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000324        1.3          1000       
   Water     36              360          1000       
   Soil      64              720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

Click to predict properties on the Chemicalize site


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