ChemSpider 2D Image | coronarin E | C20H28O

coronarin E

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID8146736

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-{(E)-2-[(1S,4aS,8aS)-5,5,8a-Trimethyl-2-methylendecahydro-1-naphthalinyl]vinyl}furan [German] [ACD/IUPAC Name]
3-{(E)-2-[(1S,4aS,8aS)-5,5,8a-Triméthyl-2-méthylènedécahydro-1-naphtalényl]vinyl}furane [French] [ACD/IUPAC Name]
3-{(E)-2-[(1S,4aS,8aS)-5,5,8a-Trimethyl-2-methylenedecahydro-1-naphthalenyl]vinyl}furan [ACD/IUPAC Name]
3-{(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethenyl}furan
coronarin E
Furan, 3-[(E)-2-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethenyl]- [ACD/Index Name]
117591-81-8 [RN]
3-[(E)-2-((1S,4aS,8aS)-5,5,8a-Trimethyl-2-methylene-decahydro-naphthalen-1-yl)-vinyl]-furan

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

MFCD00010555 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 359.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 165.2±8.9 °C
Index of Refraction: 1.530
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 78476.76
ACD/KOC (pH 5.5): 110977.68
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 78476.76
ACD/KOC (pH 7.4): 110977.68
Polar Surface Area: 13 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 35.8±5.0 dyne/cm
Molar Volume: 287.2±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000206 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):  0.003988
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  0.080  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2443
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1463  (months      )
   Biowin4 (Primary Survey Model) :   3.1305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1753
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1726
 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):  0.0275 Pa (0.000206 mm Hg)
  Log Koa (Koawin est  ): 7.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  1.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00393 
       Mackay model           :  0.00866 
       Octanol/air (Koa) model:  0.000818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.1755 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 166.7755 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.025000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.427 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.852 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.038E+005
      Log Koc:  5.905 

 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 = 3.847 (BCF = 7027)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0294 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.755  hours
    Half-Life from Model Lake :      160.6  hours   (6.69 days)

 Removal In Wastewater Treatment:
    Total removal:              94.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.86  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0115          1.1          1000       
   Water     1.43            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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