ChemSpider 2D Image | (2Z)-2-Isopropyl-5-methyl-2-hexen-1-yl acetate | C12H22O2

(2Z)-2-Isopropyl-5-methyl-2-hexen-1-yl acetate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID4939215

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Isopropyl-5-methyl-2-hexen-1-yl acetate [ACD/IUPAC Name]
(2Z)-2-Isopropyl-5-methyl-2-hexen-1-yl-acetat [German] [ACD/IUPAC Name]
2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, acetate, (2Z)- [ACD/Index Name]
Acétate de (2Z)-2-isopropyl-5-méthyl-2-hexén-1-yle [French] [ACD/IUPAC Name]
(2Z)-2-ISOPROPYL-5-METHYLHEX-2-EN-1-YL ACETATE
2-Hexen-1-ol, 2-isopropyl-5-methyl-, acetate
2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, acetate [ACD/Index Name]
2-Isopropyl-5-methyl-2-hexen-1-yl acetate
2-Isopropyl-5-methyl-2-hexene-1-yl acetate
2-Isopropyl-5-methylhex-2-enyl acetate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1770843 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 245.1±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: 79.0±17.1 °C
Index of Refraction: 1.441
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 761.45
ACD/KOC (pH 5.5): 4020.50
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 761.45
ACD/KOC (pH 7.4): 4020.50
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 224.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0938  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.57
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.725E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -1.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4716
   Biowin6 (MITI Non-Linear Model):   0.5080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2568
 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):  11.7 Pa (0.088 mm Hg)
  Log Koa (Koawin est  ): 5.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  7.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.24E-006 
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  6.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5807 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.7
      Log Koc:  2.734 

 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 = 2.755 (BCF = 569)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00233 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.791  hours
    Half-Life from Model Lake :      137.6  hours   (5.734 days)

 Removal In Wastewater Treatment:
    Total removal:              71.48  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    47.00  percent
    Total to Air:               24.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.085           0.518        1000       
   Water     15.1            360          1000       
   Soil      79.2            720          1000       
   Sediment  5.64            3.24e+003    0          
     Persistence Time: 423 hr

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