ChemSpider 2D Image | IBA | C13H20O2

IBA

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID16737281

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2S,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acrylate [ACD/IUPAC Name]
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl prop-2-enoate
(1S,2S,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl-acrylat [German] [ACD/IUPAC Name]
227-561-6 [EINECS]
2-Propenoic acid, (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
5888-33-5 [RN]
Acrylate de (1S,2S,4S)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
acrylic acid isobornyl ester
exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acrylate
IBA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SR506A [DBID]
ZINC04975273 [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: 244.5±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 94.6±16.1 °C
    Index of Refraction: 1.491
    Molar Refractivity: 59.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 532.80
    ACD/KOC (pH 5.5): 3113.71
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 532.80
    ACD/KOC (pH 7.4): 3113.71
    Polar Surface Area: 26 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 33.0±5.0 dyne/cm
    Molar Volume: 206.4±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0077  (Modified Grain method)
    MP  (exp database):  97 deg C
    BP  (exp database):  120 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.0385 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):  10.04
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-004  atm-m3/mole
   Group Method:   3.79E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -2.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4547
   Biowin2 (Non-Linear Model)     :   0.6646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6753
   Biowin6 (MITI Non-Linear Model):   0.5868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4009
 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):  5.13 Pa (0.0385 mm Hg)
  Log Koa (Koawin est  ): 6.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-007 
       Octanol/air (Koa) model:  4.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.68E-005 
       Octanol/air (Koa) model:  3.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9041 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  980.2
      Log Koc:  2.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.928E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.139  years  
  Kb Half-Life at pH 7:      11.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.543 (BCF = 349.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.77  hours
    Half-Life from Model Lake :      380.3  hours   (15.85 days)

 Removal In Wastewater Treatment:
    Total removal:              41.36  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.79  percent
    Total to Air:                1.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.588           13.8         1000       
   Water     14.5            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  5.59            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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