ChemSpider 2D Image | (1R,4aR,8R,8aS)-7,8-Diformyl-4a-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalenyl (2E)-3-(4-methoxyphenyl)acrylate | C25H30O6

(1R,4aR,8R,8aS)-7,8-Diformyl-4a-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalenyl (2E)-3-(4-methoxyphenyl)acrylate

  • Molecular FormulaC25H30O6
  • Average mass426.502 Da
  • Monoisotopic mass426.204254 Da
  • ChemSpider ID552651

  • 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

(1R,4aR,8R,8aS)-7,8-Diformyl-4a-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalenyl (2E)-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
(1R,4aR,8R,8aS)-7,8-Diformyl-4a-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalinyl-(2E)-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(1R,4aR,8R,8aS)-7,8-Diformyl-4a-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl (2E)-3-(4-methoxyphenyl)acrylate
(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl rel-(2E)-3-(4-methoxyphenyl)acrylate
(2E)-3-(4-Méthoxyphényl)acrylate de (1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-triméthyl-1,2,3,4,4a,5,8,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, (1R,4aR,8R,8aS)-7,8-diformyl-1,2,3,4,4a,5,8,8a-octahydro-4a-hydroxy-4,4,8a-trimethyl-1-naphthalenyl ester, (2E)- [ACD/Index Name]
3-(4-Methoxy-phenyl)-acrylic acid 7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-naphthalen-1-yl ester
Drimanial

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 194.0±23.6 °C
Index of Refraction: 1.574
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 285.57
ACD/KOC (pH 5.5): 1992.51
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.57
ACD/KOC (pH 7.4): 1992.51
Polar Surface Area: 90 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 351.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-013  (Modified Grain method)
    Subcooled liquid VP: 3.91E-011 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):  9.873
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -14.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8681
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7470  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1450
   Biowin6 (MITI Non-Linear Model):   0.8532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7733
 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):  5.21E-009 Pa (3.91E-011 mm Hg)
  Log Koa (Koawin est  ): 18.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  575 
       Octanol/air (Koa) model:  5.12E+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 = 121.4735 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 124.1335 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.057 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.034 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.233000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.283000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.317 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.378 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  337.1
      Log Koc:  2.528 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.826E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.773  years  
  Kb Half-Life at pH 7:      77.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.857 (BCF = 72.02)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.935E+013  hours   (2.056E+012 days)
    Half-Life from Model Lake : 5.384E+014  hours   (2.243E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.53e-006       1.8          1000       
   Water     5.31            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr

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