ChemSpider 2D Image | (6aS,11aS)-2,8-Dibromomedicarpin | C16H12Br2O4

(6aS,11aS)-2,8-Dibromomedicarpin

  • Molecular FormulaC16H12Br2O4
  • Average mass428.072 Da
  • Monoisotopic mass425.910217 Da
  • ChemSpider ID8821525

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aS,11aS)-2,8-Dibrom-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol [German] [ACD/IUPAC Name]
(6aS,11aS)-2,8-Dibromo-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol [ACD/IUPAC Name]
(6aS,11aS)-2,8-Dibromo-9-méthoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromén-3-ol [French] [ACD/IUPAC Name]
(6aS,11aS)-2,8-Dibromomedicarpin
6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 2,8-dibromo-6a,11a-dihydro-9-methoxy-, (6aS,11aS)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 454.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 228.9±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2585.18
ACD/KOC (pH 5.5): 9633.29
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1979.52
ACD/KOC (pH 7.4): 7376.36
Polar Surface Area: 48 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 237.2±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-010  (Modified Grain method)
    Subcooled liquid VP: 5.05E-008 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):  0.3594
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -10.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.8587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7883  (months      )
   Biowin4 (Primary Survey Model) :   3.1256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4556
   Biowin6 (MITI Non-Linear Model):   0.2478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8213
 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):  6.73E-006 Pa (5.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  2.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.6382 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.176E+004
      Log Koc:  4.963 

 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 = 2.809 (BCF = 644.3)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.797E+009  hours   (1.582E+008 days)
    Half-Life from Model Lake : 4.143E+010  hours   (1.726E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       2.84e-005       1.15         1000       
   Water     5.84            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

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