ChemSpider 2D Image | 1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanediyl diacetate | C21H32O6

1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanediyl diacetate

  • Molecular FormulaC21H32O6
  • Average mass380.475 Da
  • Monoisotopic mass380.219879 Da
  • ChemSpider ID4476431

More details:

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

1-(4-Hydroxy-3-methoxyphenyl)-3,5-decandiyl-diacetat [German] [ACD/IUPAC Name]
1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanediyl diacetate [ACD/IUPAC Name]
3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, 3,5-diacetate [ACD/Index Name]
Diacétate de 1-(4-hydroxy-3-méthoxyphényl)-3,5-décanediyle [French] [ACD/IUPAC Name]
[6]-Gingerdiol 3,5-diacetate
143615-75-2 [RN]
3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate
6-Gingediacetate
Diacetoxy-6-gingerdiol
Gingediacetate

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 164.9±23.6 °C
Index of Refraction: 1.502
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2557.53
ACD/KOC (pH 5.5): 9569.97
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2552.55
ACD/KOC (pH 7.4): 9551.32
Polar Surface Area: 82 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 350.5±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 2.98E-007 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):  0.1356
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-012  atm-m3/mole
   Group Method:   5.35E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.867E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3256
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8605  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0741  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6929
   Biowin6 (MITI Non-Linear Model):   0.7183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2187
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7619 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.566E+004
      Log Koc:  4.195 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.138E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.693  days   
  Kb Half-Life at pH 7:       3.578  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.334 (BCF = 215.8)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.135E+008  hours   (8.894E+006 days)
    Half-Life from Model Lake : 2.329E+009  hours   (9.703E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.000317        4.52         1000       
   Water     11.2            360          1000       
   Soil      67.6            720          1000       
   Sediment  21.2            3.24e+003    0          
     Persistence Time: 972 hr

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