ChemSpider 2D Image | cis-3a,8a-Dihydro-4,6-dimethoxyfuro(2,3-b)benzofuran | C12H12O4

cis-3a,8a-Dihydro-4,6-dimethoxyfuro(2,3-b)benzofuran

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID19987707

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,8aR)-4,6-Dimethoxy-3a,8a-dihydrofuro[2,3-b][1]benzofuran [ACD/IUPAC Name]
(3aS,8aR)-4,6-Dimethoxy-3a,8a-dihydrofuro[2,3-b][1]benzofuran [German] [ACD/IUPAC Name]
(3aS,8aR)-4,6-Diméthoxy-3a,8a-dihydrofuro[2,3-b][1]benzofurane [French] [ACD/IUPAC Name]
135105-89-4 [RN]
cis-3a,8a-Dihydro-4,6-dimethoxyfuro(2,3-b)benzofuran
Furo[2,3-b]benzofuran, 3a,8a-dihydro-4,6-dimethoxy-, (3aS,8aR)- [ACD/Index Name]
3A,8A-DIHYDRO-4,6-DIMETHOXYFURO(2,3-B)BENZOFURAN, CIS-
CIS-3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN

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

UNII:VGA7495FRG [DBID]
VGA7495FRG [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 328.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.7±34.7 °C
Index of Refraction: 1.564
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.88
ACD/KOC (pH 5.5): 179.29
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.88
ACD/KOC (pH 7.4): 179.29
Polar Surface Area: 37 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 176.1±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  570.8
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -6.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7457
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6765
   Biowin6 (MITI Non-Linear Model):   0.6220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5739
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 8.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  3.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.00262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.5338 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.550 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.3
      Log Koc:  2.236 

 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 = 0.904 (BCF = 8.019)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.95E+004  hours   (1646 days)
    Half-Life from Model Lake :  4.31E+005  hours   (1.796E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.0367          0.772        1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 906 hr

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