ChemSpider 2D Image | Methyl 3-[(2R,4aS,5S,6R,7R,8aS)-7-hydroxy-6-(2-hydroxy-2-propanyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-5-yl]propanoate | C21H36O5

Methyl 3-[(2R,4aS,5S,6R,7R,8aS)-7-hydroxy-6-(2-hydroxy-2-propanyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-5-yl]propanoate

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID556914
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

2H-1-Benzopyran-5-propanoic acid, 2-ethenyloctahydro-7-hydroxy-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-, methyl ester, (2R,4aS,5S,6R,7R,8aS)- [ACD/Index Name]
3-[(2R,4aS,5S,6R,7R,8aS)-7-Hydroxy-6-(2-hydroxy-2-propanyl)-2,5,8a-triméthyl-2-vinyloctahydro-2H-chromén-5-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(2R,4aS,5S,6R,7R,8aS)-7-hydroxy-6-(2-hydroxy-2-propanyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-5-yl]propanoate [ACD/IUPAC Name]
Methyl 3-[(2R,4aS,5S,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-5-yl]propanoate
methyl rel-3-[(2R,4aS,5S,6R,7R,8aS)-7-hydroxy-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-5-yl]propanoate
Methyl-3-[(2R,4aS,5S,6R,7R,8aS)-7-hydroxy-6-(2-hydroxy-2-propanyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-5-yl]propanoat [German] [ACD/IUPAC Name]
3-[7-Hydroxy-6-(1-hydroxy-1-methyl-ethyl)-2,5,8a-trimethyl-2-vinyl-octahydro-chromen-5-yl]-propionic acid methyl ester
Agallochin M
Methyl ent-13-epi-8,13-epoxy-4,6α-dihydroxy-3,4-secolabd-14-en-3-oate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 451.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.0±6.0 kJ/mol
Flash Point: 145.1±15.3 °C
Index of Refraction: 1.516
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.00
ACD/KOC (pH 5.5): 1220.58
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.00
ACD/KOC (pH 7.4): 1220.58
Polar Surface Area: 76 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 340.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1.615
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.73 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -9.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1781
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8278  (months      )
   Biowin4 (Primary Survey Model) :   3.0510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6090
   Biowin6 (MITI Non-Linear Model):   0.1429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3412
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8727 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.786 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.58
      Log Koc:  1.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.430 (BCF = 269.1)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+008  hours   (7.578E+006 days)
    Half-Life from Model Lake : 1.984E+009  hours   (8.267E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00219         3.49         1000       
   Water     8.53            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.96            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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