ChemSpider 2D Image | Trachelogenin | C21H24O7

Trachelogenin

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID437574

More details:

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

2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]- [ACD/Index Name]
2(3H)-Furanone, dihydro-3-hydroxy-3-vanillyl-4-veratryl-
4-(3,4-Dimethoxybenzyl)-3-hydroxy-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxybenzyl)-3-hydroxy-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
4-(3,4-Diméthoxybenzyl)-3-hydroxy-3-(4-hydroxy-3-méthoxybenzyl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
Trachelogenin
(-)-Trachelogenin
34209-69-3 [RN]
4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

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

379VHZ3K1I [DBID]
AIDS160954 [DBID]
AIDS-160954 [DBID]
C10891 [DBID]
NSC659371 [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: 582.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 203.8±22.2 °C
Index of Refraction: 1.598
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.81
ACD/KOC (pH 5.5): 151.57
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.79
ACD/KOC (pH 7.4): 151.20
Polar Surface Area: 94 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 298.7±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-014  (Modified Grain method)
    Subcooled liquid VP: 8.34E-012 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):  1143
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -12.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1738
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0012  (months      )
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5892
   Biowin6 (MITI Non-Linear Model):   0.3211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1530
 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):  1.11E-009 Pa (8.34E-012 mm Hg)
  Log Koa (Koawin est  ): 13.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+003 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7880 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4334
      Log Koc:  3.637 

 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 = 0.210 (BCF = 1.623)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+011  hours   (1.214E+010 days)
    Half-Life from Model Lake : 3.179E+012  hours   (1.324E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00629         2.6          1000       
   Water     41              1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement