ChemSpider 2D Image | LSM-4387 | C19H14O9

LSM-4387

  • Molecular FormulaC19H14O9
  • Average mass386.309 Da
  • Monoisotopic mass386.063782 Da
  • ChemSpider ID66327

More details:






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

1,3-Dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro(4,5-b)(1,4)benzodioxepin-11-carboxaldehyde
1,4-Dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]inden-11-carbaldehyd [German] [ACD/IUPAC Name]
1,4-Dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]indene-11-carbaldehyde [ACD/IUPAC Name]
1,4-Dihydroxy-10-méthoxy-5,8-diméthyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]indène-11-carbaldéhyde [French] [ACD/IUPAC Name]
7H-2,6,12-Trioxabenzo[5,6]cyclohept[1,2-e]indene-11-carboxaldehyde, 1,3-dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo- [ACD/Index Name]
7H-Isobenzofuro(4,5-b)(1,4)benzodioxepin-11-carboxaldehyde, 1,3-dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-
7H-Isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde, 1,3-dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-
LSM-4387
1,3-dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde
1,4-Dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-1,3-dihydro-7H-benzo[e]furo[3',4':3,4]benzo[b][1,4]dioxepine-11-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS012149 [DBID]
AIDS-012149 [DBID]
KBio2_001080 [DBID]
KBio2_003648 [DBID]
KBio2_006216 [DBID]
KBio3_002329 [DBID]
KBioGR_001931 [DBID]
KBioSS_001080 [DBID]
NCI60_041935 [DBID]
NSC 87511 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 744.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 273.2±26.4 °C
Index of Refraction: 1.692
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.23
ACD/KOC (pH 5.5): 232.76
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.79
ACD/KOC (pH 7.4): 225.66
Polar Surface Area: 129 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 75.5±3.0 dyne/cm
Molar Volume: 242.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-017  (Modified Grain method)
    Subcooled liquid VP: 1.95E-014 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):  36.33
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.191E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -15.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8443
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5986  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1313  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3593
   Biowin6 (MITI Non-Linear Model):   0.9847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9864
 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):  2.6E-012 Pa (1.95E-014 mm Hg)
  Log Koa (Koawin est  ): 18.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+006 
       Octanol/air (Koa) model:  4.95E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.8646 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.51
      Log Koc:  1.712 

 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 = 1.095 (BCF = 12.43)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+014  hours   (1.851E+013 days)
    Half-Life from Model Lake : 4.847E+015  hours   (2.02E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0019          1.62         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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