ChemSpider 2D Image | (3R,3aS,4S,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate | C25H34O5

(3R,3aS,4S,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate

  • Molecular FormulaC25H34O5
  • Average mass414.534 Da
  • Monoisotopic mass414.240631 Da
  • ChemSpider ID9986405

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylate de (3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-diméthyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulényle [French] [ACD/IUPAC Name]
(3R,3aS,4S,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
(3R,3aS,4S,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (3R,3aS,4S,8aR)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester, (2E)- [ACD/Index Name]
(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463042/
Jaeschkeanadiol ferulate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 175.7±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3413.36
ACD/KOC (pH 5.5): 11766.27
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3397.80
ACD/KOC (pH 7.4): 11712.63
Polar Surface Area: 76 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 354.7±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 1.78E-010 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):  0.1324
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-015  atm-m3/mole
   Group Method:   1.25E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.374E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -12.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6042
   Biowin2 (Non-Linear Model)     :   0.7134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9973  (months      )
   Biowin4 (Primary Survey Model) :   3.2885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8735
 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):  2.37E-008 Pa (1.78E-010 mm Hg)
  Log Koa (Koawin est  ): 17.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  2.41E+005 
   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 = 160.6926 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 163.3526 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.786 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.624 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.610 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.385E+004
      Log Koc:  4.642 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.630E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.501  years  
  Kb Half-Life at pH 7:     835.011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.613 (BCF = 4106)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.537E+011  hours   (3.974E+010 days)
    Half-Life from Model Lake :  1.04E+013  hours   (4.335E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       2.64e-005       0.449        1000       
   Water     3.66            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  37.8            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

Click to predict properties on the Chemicalize site


Advertisement