ChemSpider 2D Image | [(1S)-3-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methyl acetate | C15H24O2

[(1S)-3-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methyl acetate

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID2342598
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(1S)-3-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methyl acetate [ACD/IUPAC Name]
[(1S)-3-(4-Methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methyl-acetat [German] [ACD/IUPAC Name]
3-Cyclohexene-1-methanol, 3-(4-methyl-3-penten-1-yl)-, acetate, (1S)- [ACD/Index Name]
Acétate de [(1S)-3-(4-méthyl-3-pentén-1-yl)-3-cyclohexén-1-yl]méthyle [French] [ACD/IUPAC Name]
[(1S)-3-(4-METHYLPENT-3-EN-1-YL)CYCLOHEX-3-EN-1-YL]METHYL ACETATE
276-650-6 [EINECS]
3(Or 4)-(4-methylpenten-3-yl)cyclohex-3-ene-1-methyl acetate
3-Cyclohexene-1-methanol, 3(or 4)-(4-methyl-3-pentenyl)-, acetate
3-CYCLOHEXENE-1-METHANOL,3(OR 4)-(4-METHYL-3-PENTENYL)-,ACETATE
72403-67-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 304.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 100.1±20.4 °C
Index of Refraction: 1.473
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1562.00
ACD/KOC (pH 5.5): 6724.12
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1562.00
ACD/KOC (pH 7.4): 6724.12
Polar Surface Area: 26 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 252.3±3.0 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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    Subcooled liquid VP: 0.00156 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):  0.3369
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-003  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -0.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8092
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8171  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5862
   Biowin6 (MITI Non-Linear Model):   0.5331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3796
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.208 Pa (0.00156 mm Hg)
  Log Koa (Koawin est  ): 6.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000521 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.5707 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4059
      Log Koc:  3.608 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.737 (BCF = 5462)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.75  hours
    Half-Life from Model Lake :      278.9  hours   (11.62 days)

 Removal In Wastewater Treatment:
    Total removal:              90.83  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.94  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0172          0.26         1000       
   Water     9.3             360          1000       
   Soil      43.7            720          1000       
   Sediment  47              3.24e+003    0          
     Persistence Time: 792 hr




                    

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