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Search term: 542747 (Found by CSID)
ChemSpider 2D Image | 3,9-Dimethoxy-6H-[1]benzofuro[3,2-c]chromene | C17H14O4

3,9-Dimethoxy-6H-[1]benzofuro[3,2-c]chromene

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID542747

More details:

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

3,9-Dimethoxy-6H-[1]benzofuro[3,2-c]chromen [German] [ACD/IUPAC Name]
3,9-Dimethoxy-6H-[1]benzofuro[3,2-c]chromene [ACD/IUPAC Name]
3,9-Diméthoxy-6H-[1]benzofuro[3,2-c]chromène [French] [ACD/IUPAC Name]
6H-Benzofuro[3,2-c][1]benzopyran, 3,9-dimethoxy- [ACD/Index Name]
1433-08-5 [RN]
3,9-Dimethoxy-6H-benzofuro[3,2-c][1]benzopyran
3,9-Dimethoxypterocarp-6a(11a)-en
3,9-Dimethoxypterocarpene
5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2,4,6,11,13,15-heptaene
ANHYDROVARIABILIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KBio2_000462 [DBID]
KBio2_003030 [DBID]
KBio2_005598 [DBID]
KBio3_001178 [DBID]
KBioGR_002031 [DBID]
KBioSS_000462 [DBID]
SDCCGMLS-0066548.P001 [DBID]
SPBio_000215 [DBID]
Spectrum_000062 [DBID]
Spectrum2_000058 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 463.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 247.3±16.3 °C
Index of Refraction: 1.629
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 789.90
ACD/KOC (pH 5.5): 4127.46
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 789.90
ACD/KOC (pH 7.4): 4127.46
Polar Surface Area: 41 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 222.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-007  (Modified Grain method)
    Subcooled liquid VP: 3.92E-006 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):  0.1769
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -6.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0089
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4524
   Biowin6 (MITI Non-Linear Model):   0.2649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6311
 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):  0.000523 Pa (3.92E-006 mm Hg)
  Log Koa (Koawin est  ): 11.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  0.0607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.7826 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.439 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.486E+004
      Log Koc:  4.812 

 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 = 2.757 (BCF = 571.1)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.215E+005  hours   (1.339E+004 days)
    Half-Life from Model Lake : 3.507E+006  hours   (1.461E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0134          0.681        1000       
   Water     12.6            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  9.25            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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