ChemSpider 2D Image | (2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl laurate | C27H36O7

(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl laurate

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID10130282

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl dodecanoate
(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl laurate [ACD/IUPAC Name]
(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester [ACD/Index Name]
Laurate de (2R,3R)-2-(3,4-dihydroxyphényl)-5,7-dihydroxy-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
Dodecanoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 217.5±25.0 °C
Index of Refraction: 1.606
Molar Refractivity: 128.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 77406.13
ACD/KOC (pH 5.5): 109880.65
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75287.73
ACD/KOC (pH 7.4): 106873.52
Polar Surface Area: 116 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 372.7±5.0 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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-016  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.00358
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00060645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.700E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -20.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4550
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8313  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5847
   Biowin6 (MITI Non-Linear Model):   0.3843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8450
 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):  1.44E-011 Pa (1.08E-013 mm Hg)
  Log Koa (Koawin est  ): 27.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+005 
       Octanol/air (Koa) model:  9.35E+014 
   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 = 233.9373 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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    :  2.416E+007
      Log Koc:  7.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.613E-004  L/mol-sec
  Kb Half-Life at pH 8:      33.212  years  
  Kb Half-Life at pH 7:     332.118  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.185 (BCF = 1530)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+019  hours   (6.721E+017 days)
    Half-Life from Model Lake :  1.76E+020  hours   (7.332E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       4.2e-009        1.1          1000       
   Water     1.75            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 4.01e+003 hr

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