ChemSpider 2D Image | (+)-brazilin | C16H14O5

(+)-brazilin

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID66104
  • defined stereocentres - 2 of 2 defined stereocentres


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

(+)-brazilin
(6aS,11bR)-7,11b-Dihydroindeno[2,1-c]chromen-3,6a,9,10(6H)-tetrol [German] [ACD/IUPAC Name]
(6aS,11bR)-7,11b-Dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol [ACD/IUPAC Name]
(6aS,11bR)-7,11b-Dihydroindéno[2,1-c]chromène-3,6a,9,10(6H)-tétrol [French] [ACD/IUPAC Name]
(6aS-cis)-7,11b-Dihydrobenz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol
474-07-7 [RN]
Benz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro-, (6aS,11bR)- [ACD/Index Name]
C.I. Natural Red 24
(±)-brazilin
207-477-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 75280 [DBID]
AIDS011901 [DBID]
AIDS-011901 [DBID]
C09920 [DBID]
NSC 56652 [DBID]
NSC 8661 [DBID]
NSC8661 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 555.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 289.9±30.1 °C
Index of Refraction: 1.774
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.32
ACD/KOC (pH 5.5): 197.70
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.19
ACD/KOC (pH 7.4): 195.35
Polar Surface Area: 90 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 93.8±3.0 dyne/cm
Molar Volume: 178.4±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  1.731e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.093E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -19.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0160
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3113
   Biowin6 (MITI Non-Linear Model):   0.1712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1217
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 21.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  2.79E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.1997 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5834
      Log Koc:  3.766 

 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 = 0.220 (BCF = 1.659)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.975E+018  hours   (1.24E+017 days)
    Half-Life from Model Lake : 3.245E+019  hours   (1.352E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.64e-012       1.12         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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