ChemSpider 2D Image | naviculyl caffeate | C24H32O4

naviculyl caffeate

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID4581467

  • 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-(3,4-Dihydroxyphényl)acrylate de (2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tétraméthyloctahydro-5H-indén-5-ylidène]éthyle [French] [ACD/IUPAC Name]
(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-Tetramethyloctahydro-5H-inden-5-yliden]ethyl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-Tetramethyloctahydro-5H-inden-5-ylidene]ethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (2Z)-2-[(1R,3aS,4R,7aS)-octahydro-1,3a,4,7a-tetramethyl-5H-inden-5-ylidene]ethyl ester, (2E)- [ACD/Index Name]
naviculyl caffeate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL496064/

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

NSC710204 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 173.2±22.2 °C
Index of Refraction: 1.613
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12724.12
ACD/KOC (pH 5.5): 30175.29
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12490.46
ACD/KOC (pH 7.4): 29621.19
Polar Surface Area: 67 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 329.6±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.65E-009 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):  0.02111
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.865E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -10.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6024
   Biowin2 (Non-Linear Model)     :   0.4997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1782  (months      )
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3737
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6994
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 17.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  8.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.2892 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 141.9492 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.921 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.904 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.077E+006
      Log Koc:  6.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.250E-002  L/mol-sec
  Kb Half-Life at pH 8:     246.821  days   
  Kb Half-Life at pH 7:       6.758  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.563 (BCF = 3.656e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.402E+009  hours   (1.001E+008 days)
    Half-Life from Model Lake :  2.62E+010  hours   (1.092E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.000677        0.466        1000       
   Water     1.4             1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 5.78e+003 hr

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