ChemSpider 2D Image | ARCTIGENIN METHYL ETHER | C22H26O6

ARCTIGENIN METHYL ETHER

  • Molecular FormulaC22H26O6
  • Average mass386.438 Da
  • Monoisotopic mass386.172943 Da
  • ChemSpider ID1248

More details:

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

2(3H)-Furanone, 3,4-bis[(3,4-dimethoxyphenyl)methyl]dihydro- [ACD/Index Name]
3,4-Bis(3,4-dimethoxybenzyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3,4-Bis(3,4-dimethoxybenzyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
3,4-Bis(3,4-diméthoxybenzyl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
ARCTIGENIN METHYL ETHER
(3R,4R)-3,4-BIS(3,4-DIMETHOXYBENZYL)DIHYDROFURAN-2(3H)-ONE
2,3-Bis(3,4-dimethoxybenzyl)butyrolactone
25488-59-9 [RN]
3,4-BIS[(3,4-DIMETHOXYPHENYL)METHYL]OXOLAN-2-ONE
4773-01-7 [RN]
More...

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

9TF8GZN966 [DBID]
AIDS146872 [DBID]
AIDS-146872 [DBID]
NSC401390 [DBID]
NSC675473 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 237.2±28.8 °C
Index of Refraction: 1.553
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.51
ACD/KOC (pH 5.5): 990.22
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.51
ACD/KOC (pH 7.4): 990.22
Polar Surface Area: 63 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 328.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  10.49
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   1.28E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3747
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1032  (months      )
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6713
   Biowin6 (MITI Non-Linear Model):   0.4093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5444
 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):  2.81E-006 Pa (2.11E-008 mm Hg)
  Log Koa (Koawin est  ): 12.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  0.398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1273 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.791E+005
      Log Koc:  5.253 

 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 = 1.598 (BCF = 39.66)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.992E+004  hours   (3747 days)
    Half-Life from Model Lake : 9.811E+005  hours   (4.088E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0649          2.51         1000       
   Water     15.5            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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