ChemSpider 2D Image | Endiandric Acid C | C23H24O2

Endiandric Acid C

  • Molecular FormulaC23H24O2
  • Average mass332.435 Da
  • Monoisotopic mass332.177643 Da
  • ChemSpider ID16736127
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(2R,3R,4S,5S,7S,8R)-4-[(2E,4E)-5-Phenyl-2,4-pentadien-1-yl]tetracyclo[,5.03,9]undec-10-en-8-carbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S,5S,7S,8R)-4-[(2E,4E)-5-Phenyl-2,4-pentadien-1-yl]tetracyclo[,5.03,9]undec-10-ene-8-carboxylic acid [ACD/IUPAC Name]
[1a,(2E,4E),1aa,3b,3aa,6b,6aa,6ba,7S*]-(±)-1,1a,2,3,3a,6,6a,6b-Octahydro-1-(5-phenyl-2,4-pentadienyl)-3,6-methanocyclobut[cd]indene-7-carboxylic Acid
3,6-Methanocyclobut[cd]indene-7-carboxylic acid, 1,1a,2,3,3a,6,6a,6b-octahydro-1-[(2E,4E)-5-phenyl-2,4-pentadien-1-yl]-, (1S,1aS,3S,6aR,6bR,7R)- [ACD/Index Name]
4-[(E,E)-5'-Phenylpenta-2',4'-dien-1'-yl]tetracyclo[,5.03,9]undec-10-ene-8-carboxylic Acid
76060-34-9 [RN]
Acide (2R,3R,4S,5S,7S,8R)-4-[(2E,4E)-5-phényl-2,4-pentadién-1-yl]tétracyclo[,5.03,9]undéc-10-ène-8-carboxylique [French] [ACD/IUPAC Name]
Endiandric Acid C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 235.9±18.9 °C
Index of Refraction: 1.643
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 270.25
ACD/KOC (pH 5.5): 968.64
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 4.26
ACD/KOC (pH 7.4): 15.26
Polar Surface Area: 37 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 276.8±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-009  (Modified Grain method)
    Subcooled liquid VP: 3.36E-007 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):  0.1187
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028107 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -5.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7901
   Biowin2 (Non-Linear Model)     :   0.6748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8511  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1512
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5443
 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):  4.48E-005 Pa (3.36E-007 mm Hg)
  Log Koa (Koawin est  ): 12.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.067 
       Octanol/air (Koa) model:  0.254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.0397 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    83.180000 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     19.839 Min
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.443E+005
      Log Koc:  5.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.5E+004  hours   (1458 days)
    Half-Life from Model Lake :  3.82E+005  hours   (1.592E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.0123          0.258        1000       
   Water     6.87            360          1000       
   Soil      35.3            720          1000       
   Sediment  57.8            3.24e+003    0          
     Persistence Time: 993 hr


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