ChemSpider 2D Image | MFCD00087021 | C12H20O2

MFCD00087021

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4813514
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-1,1,5-trimethyl-4,6-heptadienyl acetate
(5E)-2,6-Dimethyl-5,7-octadien-2-yl acetate [ACD/IUPAC Name]
(5E)-2,6-Dimethyl-5,7-octadien-2-yl-acetat [German] [ACD/IUPAC Name]
1,1,5-TRIMETHYL-4,6-HEPTADIENYL ACETATE
1,1,5-trimethylhepta-4,6-dienyl acetate
2,6-Dimethyl-5,7-octadien-2-ol acetate
5,7-Octadien-2-ol, 2,6-dimethyl-, acetate [ACD/Index Name]
5,7-Octadien-2-ol, 2,6-dimethyl-, acetate, (5E)- [ACD/Index Name]
72214-23-4 [RN]
Acétate de (5E)-2,6-diméthyl-5,7-octadién-2-yle [French] [ACD/IUPAC Name]
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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: 220.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 64.5±17.1 °C
Index of Refraction: 1.452
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.82
ACD/KOC (pH 5.5): 1476.24
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.82
ACD/KOC (pH 7.4): 1476.24
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 218.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0826  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.197
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-003  atm-m3/mole
   Group Method:   1.14E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -1.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6648
   Biowin6 (MITI Non-Linear Model):   0.6802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1133
 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):  10.4 Pa (0.0778 mm Hg)
  Log Koa (Koawin est  ): 5.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-007 
       Octanol/air (Koa) model:  1.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  8.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0746 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503.7
      Log Koc:  2.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.678 (BCF = 476.2)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.625  hours
    Half-Life from Model Lake :      211.6  hours   (8.815 days)

 Removal In Wastewater Treatment:
    Total removal:              51.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.87  percent
    Total to Air:                2.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0479          0.82         1000       
   Water     12.1            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  7.03            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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