ChemSpider 2D Image | (1R,2S,8Z,10S)-4,8,11,11-Tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl (2E)-3-phenylacrylate | C24H30O2

(1R,2S,8Z,10S)-4,8,11,11-Tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl (2E)-3-phenylacrylate

  • Molecular FormulaC24H30O2
  • Average mass350.494 Da
  • Monoisotopic mass350.224579 Da
  • ChemSpider ID4945219

  • 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

(1R,2S,8Z,10S)-4,8,11,11-Tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1R,2S,8Z,10S)-4,8,11,11-Tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1R,2S,8Z,10S)-4,8,11,11-tétraméthylbicyclo[8.1.0]undéca-4,8-dién-2-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1R,2S,8Z,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-dien-2-yl ester, (2E)- [ACD/Index Name]
2-Propenoic acid, 3-phenyl-, 4,8,11,11-tetramethylbicyclo(8.1.0)undeca-4,8-dien-2-yl ester
31685-97-9 [RN]
Guayulin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 457.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 193.7±25.9 °C
Index of Refraction: 1.559
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 198852.06
ACD/KOC (pH 5.5): 215905.55
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 198852.06
ACD/KOC (pH 7.4): 215905.55
Polar Surface Area: 26 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 331.6±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) =  8.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.0004477
       log Kow used: 8.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.36  (KowWin est)
  Log Kaw used:  -2.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6990
   Biowin2 (Non-Linear Model)     :   0.8991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2447
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4393
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  0.0301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4200 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 205.0800 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.634 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.050003 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    88.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.316 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.312 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.844E+005
      Log Koc:  5.895 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.579  years  
  Kb Half-Life at pH 7:      25.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.949 (BCF = 889.2)
       log Kow used: 8.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.84  hours   (1.077 days)
    Half-Life from Model Lake :      438.9  hours   (18.29 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00391         0.253        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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