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Search term: RPHAAJGBADUATP-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | GANGALEOIDIN | C18H14Cl2O7

GANGALEOIDIN

  • Molecular FormulaC18H14Cl2O7
  • Average mass413.206 Da
  • Monoisotopic mass412.011658 Da
  • ChemSpider ID3758405

More details:






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

11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 2,4-dichloro-3-hydroxy-8-methoxy-1,6-dimethyl-11-oxo-, methyl ester [ACD/Index Name]
2,4-Dichloro-3-hydroxy-8-méthoxy-1,6-diméthyl-11-oxo-11H-dibenzo[b,e][1,4]dioxépine-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
55365-63-4 [RN]
8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester
GANGALEOIDIN
Methyl 2,4-dichloro-3-hydroxy-8-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylate [ACD/IUPAC Name]
Methyl-2,4-dichlor-3-hydroxy-8-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylat [German] [ACD/IUPAC Name]
10.1124/mol.112.084152

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

DivK1c_006384 [DBID]
KBio1_001328 [DBID]
KBio2_000694 [DBID]
KBio2_003262 [DBID]
KBio2_005830 [DBID]
KBio3_001118 [DBID]
KBioGR_001498 [DBID]
KBioSS_000694 [DBID]
SDCCGMLS-0066459.P001 [DBID]
SPBio_000228 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 542.55
ACD/KOC (pH 5.5): 2110.69
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 10.54
ACD/KOC (pH 7.4): 40.99
Polar Surface Area: 91 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 279.2±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-012  (Modified Grain method)
    Subcooled liquid VP: 2.86E-010 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):  0.06598
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0233
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9437  (months      )
   Biowin4 (Primary Survey Model) :   3.4357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7293
   Biowin6 (MITI Non-Linear Model):   0.2607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1861
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 16.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  1E+004 
   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 =  30.5973 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.195 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    :  1.339E+004
      Log Koc:  4.127 

 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 = 2.556 (BCF = 359.5)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.521E+010  hours   (1.467E+009 days)
    Half-Life from Model Lake : 3.841E+011  hours   (1.601E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000671        8.39         1000       
   Water     7.04            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.25e+003 hr




                    

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