ChemSpider 2D Image | 1-(4-hydroxy-3-methoxyphenyl)-2-(4-(3-hydroxypropyl)-2-methoxyphenoxy)propane-1,3-diol | C20H26O7

1-(4-hydroxy-3-methoxyphenyl)-2-(4-(3-hydroxypropyl)-2-methoxyphenoxy)propane-1,3-diol

  • Molecular FormulaC20H26O7
  • Average mass378.416 Da
  • Monoisotopic mass378.167847 Da
  • ChemSpider ID4476885

More details:






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

1-(4-hydroxy-3-methoxyphenyl)-2-(4-(3-hydroxypropyl)-2-methoxyphenoxy)propane-1,3-diol
1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propandiol [German] [ACD/IUPAC Name]
1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol [ACD/IUPAC Name]
1-(4-Hydroxy-3-méthoxyphényl)-2-[4-(3-hydroxypropyl)-2-méthoxyphénoxy]-1,3-propanediol [French] [ACD/IUPAC Name]
1,3-Propanediol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]- [ACD/Index Name]
1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-propane-1,3-diol
1-(4-Hydroxy-3-methoxyphenyl-2-[4-(ω-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 626.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 332.7±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 68.96
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 68.77
Polar Surface Area: 109 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 296.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-015  (Modified Grain method)
    Subcooled liquid VP: 5.29E-013 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):  510.1
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6026.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.841E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -16.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6098
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8019
   Biowin6 (MITI Non-Linear Model):   0.7606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9408
 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):  7.05E-011 Pa (5.29E-013 mm Hg)
  Log Koa (Koawin est  ): 17.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+004 
       Octanol/air (Koa) model:  4.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4213 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 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    :  1690
      Log Koc:  3.228 

 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 = -0.528 (BCF = 0.2963)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.254E+014  hours   (3.023E+013 days)
    Half-Life from Model Lake : 7.914E+015  hours   (3.297E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.24e-005       2.13         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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