ChemSpider 2D Image | (2Z)-3-Formyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid | C20H30O3

(2Z)-3-Formyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID4943157

  • 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

(2Z)-3-Formyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid [ACD/IUPAC Name]
(2Z)-3-Formyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 3-formyl-5-[(1S,2R,4aR,8aR)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]-, (2Z)- [ACD/Index Name]
Acide (2Z)-3-formyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]-2-penténoïque [French] [ACD/IUPAC Name]
(1S-(1α(Z),2β,4aβ,8aα))-3-Formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-2-pentenoic acid
137109-33-2 [RN]
16-Oxocleroda-3,13(14)-dien-15-oic acid
2-Pentenoic acid, 3-formyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1α(Z),2β,4aβ,8aα))-
Polyalthialdoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±6.0 kJ/mol
Flash Point: 237.7±20.5 °C
Index of Refraction: 1.501
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 43.27
ACD/KOC (pH 5.5): 111.71
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 5.69
Polar Surface Area: 54 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 311.8±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.06E-006 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):  0.03259
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.962E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -6.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5854
   Biowin2 (Non-Linear Model)     :   0.9460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7092
   Biowin6 (MITI Non-Linear Model):   0.4229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3375
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 13.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7719 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.575750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.631 Hrs
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2403
      Log Koc:  3.381 

 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: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+005  hours   (1.173E+004 days)
    Half-Life from Model Lake : 3.072E+006  hours   (1.28E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00973         1.28         1000       
   Water     2.04            900          1000       
   Soil      35.6            1.8e+003     1000       
   Sediment  62.3            8.1e+003     0          
     Persistence Time: 3.42e+003 hr

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