ChemSpider 2D Image | (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-9-methylene-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4H-cyclopenta[a]cyclopropa[f][11]annulen-4-one | C20H30O4

(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-9-methylene-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4H-cyclopenta[a]cyclopropa[f][11]annulen-4-one

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4444735
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-9-methylen-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4H-cyclopenta[a]cyclopropa[f][11]annulen-4-on [German] [ACD/IUPAC Name]
(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-9-methylene-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4H-cyclopenta[a]cyclopropa[f][11]annulen-4-one [ACD/IUPAC Name]
(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tétraméthyl-9-méthylène-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodécahydro-4H-cyclopenta[a]cyclopropa[f][11]annulén-4-one [French] [ACD/IUPAC Name]
(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-4a,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylidene-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4H-cyclopenta[a]cyclopropa[f][11]annulen-4-one
4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylene-, (1aR,2E,4aR,6S,7S,7aR,8R,11aS)- [ACD/Index Name]
34420-19-4 [RN]
Lathyrol

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

C09125 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.0±6.0 kJ/mol
Flash Point: 272.4±26.6 °C
Index of Refraction: 1.566
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.16
ACD/KOC (pH 5.5): 1135.38
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.15
ACD/KOC (pH 7.4): 1135.36
Polar Surface Area: 78 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 283.1±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-012  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  0.6737
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.465 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.704E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -5.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5447
   Biowin2 (Non-Linear Model)     :   0.0322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4464
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6209
 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):  4.6E-008 Pa (3.45E-010 mm Hg)
  Log Koa (Koawin est  ): 10.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.2 
       Octanol/air (Koa) model:  0.00634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.3585 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   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    :  156
      Log Koc:  2.193 

 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 = 2.958 (BCF = 907.7)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+004  hours   (837.1 days)
    Half-Life from Model Lake : 2.193E+005  hours   (9139 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.037           1.07         1000       
   Water     13.4            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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