PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | MFCD00058532 | C15H12O5

MFCD00058532

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID4514573

More details:



Featured data source



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

23452-05-3 [RN]
3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3,7-Dihydroxy-9-méthoxy-1-méthyl-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3,7-dihydroxy-9-methoxy-1-methyl-6h-dibenzo[b,d]pyran-6-one
6H-Dibenzo[b,d]pyran-6-one, 3,7-dihydroxy-9-methoxy-1-methyl- [ACD/Index Name]
Alternariol monomethyl ether
Alternariol-9-methyl ether
MFCD00058532
[26894-49-5]
More...

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

Y79STA800H [DBID]
. [DBID]
AIDS136582 [DBID]
AIDS-136582 [DBID]
BRN 0253553 [DBID]
CCRIS 2898 [DBID]
NSC638262 [DBID]
UNII:Y79STA800H [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 217.4±23.6 °C
Index of Refraction: 1.665
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 457.24
ACD/KOC (pH 5.5): 2766.02
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 130.79
ACD/KOC (pH 7.4): 791.22
Polar Surface Area: 76 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 190.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-011  (Modified Grain method)
    Subcooled liquid VP: 3.24E-009 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):  17.11
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.483 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.506E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2103
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6443
   Biowin6 (MITI Non-Linear Model):   0.5545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5143
 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):  4.32E-007 Pa (3.24E-009 mm Hg)
  Log Koa (Koawin est  ): 12.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2456 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5328
      Log Koc:  3.727 

 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 = 1.541 (BCF = 34.77)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.427E+008  hours   (1.011E+007 days)
    Half-Life from Model Lake : 2.648E+009  hours   (1.103E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0093          1.28         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.267           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement