ChemSpider 2D Image | (2S)-2-Isopropenyl-5-methyl-4-hexen-1-yl 3-methyl-2-butenoate | C15H24O2

(2S)-2-Isopropenyl-5-methyl-4-hexen-1-yl 3-methyl-2-butenoate

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID9439879

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Isopropenyl-5-methyl-4-hexen-1-yl 3-methyl-2-butenoate [ACD/IUPAC Name]
(2S)-2-Isopropenyl-5-methyl-4-hexen-1-yl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, (2S)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl ester [ACD/Index Name]
3-Méthyl-2-buténoate de (2S)-2-isopropényl-5-méthyl-4-hexén-1-yle [French] [ACD/IUPAC Name]
23960-07-8 [RN]
2-BUTENOIC ACID, 3-METHYL-, (2S)-5-METHYL-2-(1-METHYLETHENYL)-4-HEXENYLESTER
Lavandulyl Senecioate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 312.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 145.4±16.0 °C
Index of Refraction: 1.467
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2859.27
ACD/KOC (pH 5.5): 10365.33
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2859.27
ACD/KOC (pH 7.4): 10365.33
Polar Surface Area: 26 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 261.7±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00478  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3162
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.701E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -0.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.764
      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)    :   0.4277
   Biowin6 (MITI Non-Linear Model):   0.2929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2021
 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):  0.637 Pa (0.00478 mm Hg)
  Log Koa (Koawin est  ): 6.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-006 
       Octanol/air (Koa) model:  1.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.3170 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.593750 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.985 Min
   Fraction sorbed to airborne particulates (phi): 0.000273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2984
      Log Koc:  3.475 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.400E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.459  years  
  Kb Half-Life at pH 7:      64.594  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.762 (BCF = 5783)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00266 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.907  hours
    Half-Life from Model Lake :      149.7  hours   (6.238 days)

 Removal In Wastewater Treatment:
    Total removal:              91.71  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    88.00  percent
    Total to Air:                2.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0335          0.391        1000       
   Water     8.06            360          1000       
   Soil      48.5            720          1000       
   Sediment  43.4            3.24e+003    0          
     Persistence Time: 713 hr

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