ChemSpider 2D Image | (2E)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-yl acetate | C17H26O2

(2E)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-yl acetate

  • Molecular FormulaC17H26O2
  • Average mass262.387 Da
  • Monoisotopic mass262.193268 Da
  • ChemSpider ID4509092
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Methyl-5-(2-methyl-3-methylenbicyclo[2.2.1]hept-2-yl)-2-penten-1-yl-acetat [German] [ACD/IUPAC Name]
(2E)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-yl acetate [ACD/IUPAC Name]
2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, acetate, (2E)- [ACD/Index Name]
Acétate de (2E)-2-méthyl-5-(2-méthyl-3-méthylènebicyclo[2.2.1]hept-2-yl)-2-pentén-1-yle [French] [ACD/IUPAC Name]
(2E)-2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-pentenyl acetate
(Z)-β-Santalol, acetate
[1323-00-8]
2-PENTEN-1-OL,2-METHYL-5-[(1S,2R,4R)-2-METHYL-3-METHYLENEBICYCLO[2.2.1]HEPT-2-YL]-,ACETATE, (2Z)-
MFCD00046300
SANTALOL ACETATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 336.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 108.6±17.6 °C
Index of Refraction: 1.500
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5943.61
ACD/KOC (pH 5.5): 17500.77
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5943.61
ACD/KOC (pH 7.4): 17500.77
Polar Surface Area: 26 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 264.3±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00022  (Modified Grain method)
    Subcooled liquid VP: 0.00081 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):  0.1055
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.200E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -1.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6129
   Biowin2 (Non-Linear Model)     :   0.8374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5950
   Biowin6 (MITI Non-Linear Model):   0.4204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0112
 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):  0.108 Pa (0.00081 mm Hg)
  Log Koa (Koawin est  ): 7.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  5.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00222 
       Octanol/air (Koa) model:  0.000444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.7701 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.157E+004
      Log Koc:  4.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.062 (BCF = 1.154e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00164 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.231  hours
    Half-Life from Model Lake :      160.2  hours   (6.674 days)

 Removal In Wastewater Treatment:
    Total removal:              92.93  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.33  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0121          0.459        1000       
   Water     3.13            900          1000       
   Soil      39              1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 2.22e+003 hr




                    

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