ChemSpider 2D Image | (1R,3aR,4R,6aR)-1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan | C24H30O8

(1R,3aR,4R,6aR)-1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan

  • Molecular FormulaC24H30O8
  • Average mass446.490 Da
  • Monoisotopic mass446.194061 Da
  • ChemSpider ID146490

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3aR,4R,6aR)-1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan [ACD/IUPAC Name]
(1R,3aR,4R,6aR)-1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan [German] [ACD/IUPAC Name]
(1R,3aR,4R,6aR)-1,4-Bis(3,4,5-triméthoxyphényl)tétrahydro-1H,3H-furo[3,4-c]furane [French] [ACD/IUPAC Name]
1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1R,3aR,4R,6aR)- [ACD/Index Name]
1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-,(1R,3aR,4R,6aR)-
21453-68-9 [RN]
Diayangambin
Tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-(1R)-1α,3aβ,4α,6aβ-1H,3H-furo(3,4-c)furan

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 221.1±30.0 °C
Index of Refraction: 1.537
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.58
ACD/KOC (pH 5.5): 944.06
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.58
ACD/KOC (pH 7.4): 944.06
Polar Surface Area: 74 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 377.4±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  15.39
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -14.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6317
   Biowin2 (Non-Linear Model)     :   0.9644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8464  (months      )
   Biowin4 (Primary Survey Model) :   3.6468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6383
   Biowin6 (MITI Non-Linear Model):   0.2131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4356
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 16.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  8.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.9943 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.255E+005
      Log Koc:  5.099 

 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 = 1.111 (BCF = 12.9)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.684E+012  hours   (3.202E+011 days)
    Half-Life from Model Lake : 8.383E+013  hours   (3.493E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       8.74e-008       1.07         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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