ChemSpider 2D Image | 6-Methyl-3-(3-methyl-2-buten-1-yl)-5-hepten-2-yl acetate | C15H26O2

6-Methyl-3-(3-methyl-2-buten-1-yl)-5-hepten-2-yl acetate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID2576979

More details:

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

5-Hepten-2-ol, 6-methyl-3-(3-methyl-2-buten-1-yl)-, acetate [ACD/Index Name]
6-Methyl-3-(3-methyl-2-buten-1-yl)-5-hepten-2-yl acetate [ACD/IUPAC Name]
6-Methyl-3-(3-methyl-2-buten-1-yl)-5-hepten-2-yl-acetat [German] [ACD/IUPAC Name]
6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl acetate
Acétate de 6-méthyl-3-(3-méthyl-2-butén-1-yl)-5-heptén-2-yle [French] [ACD/IUPAC Name]
[(2S)-6-methyl-3-(3-methylbut-2-enyl)hept-5-en-2-yl] acetate
[6-methyl-3-(3-methylbut-2-enyl)hept-5-en-2-yl] acetate
374698-65-4 [RN]
AC1MNLXA
Acetic acid 1,5-dimethyl-2-(3-methyl-but-2-enyl)-hex-4-enyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 259.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 62.0±17.1 °C
    Index of Refraction: 1.459
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2879.68
    ACD/KOC (pH 5.5): 10418.23
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2879.68
    ACD/KOC (pH 7.4): 10418.23
    Polar Surface Area: 26 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 28.1±3.0 dyne/cm
    Molar Volume: 267.2±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):  279.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00563  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3043
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-003  atm-m3/mole
   Group Method:   7.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.803E-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:  -0.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3590
   Biowin6 (MITI Non-Linear Model):   0.2541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1037
 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):  0.788 Pa (0.00591 mm Hg)
  Log Koa (Koawin est  ): 6.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  6.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  5.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.2791 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 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): 0.000221 (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 :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.767 (BCF = 5852)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.000739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.799  hours
    Half-Life from Model Lake :        160  hours   (6.666 days)

 Removal In Wastewater Treatment:
    Total removal:              91.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.57  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0211          0.26         1000       
   Water     8.26            360          1000       
   Soil      47.2            720          1000       
   Sediment  44.5            3.24e+003    0          
     Persistence Time: 733 hr

    Click to predict properties on the Chemicalize site


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