ChemSpider 2D Image | 6,7-Epoxylinalool acetate | C12H20O3

6,7-Epoxylinalool acetate

  • Molecular FormulaC12H20O3
  • Average mass212.285 Da
  • Monoisotopic mass212.141251 Da
  • ChemSpider ID142656

More details:

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

6,7-Dihydro-6,7-epoxylinalyl acetate
2-Oxiranepropanol, α-ethenyl-α,3,3-trimethyl-, acetate [ACD/Index Name]
41610-76-8 [RN]
5-(3,3-Dimethyl-2-oxiranyl)-3-methyl-1-penten-3-yl acetate [ACD/IUPAC Name]
5-(3,3-Dimethyl-2-oxiranyl)-3-methyl-1-penten-3-yl-acetat [German] [ACD/IUPAC Name]
5-(3,3-Dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl acetate
6,7-Epoxylinalool acetate
Acétate de 5-(3,3-diméthyl-2-oxiranyl)-3-méthyl-1-pentén-3-yle [French] [ACD/IUPAC Name]
1-(3,4-epoxy-4-methylpentyl)-1-methylallyl acetate
255-459-1 [EINECS]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 257.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 106.5±4.7 °C
Index of Refraction: 1.452
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.06
ACD/KOC (pH 5.5): 452.99
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.06
ACD/KOC (pH 7.4): 452.99
Polar Surface Area: 39 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 217.9±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Modified Grain method)
    Subcooled liquid VP: 0.0451 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):  105.3
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.276E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1054
   Biowin2 (Non-Linear Model)     :   0.0572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6925
   Biowin6 (MITI Non-Linear Model):   0.6051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3652
 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):  6.01 Pa (0.0451 mm Hg)
  Log Koa (Koawin est  ): 7.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-007 
       Octanol/air (Koa) model:  2.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.8E-005 
       Mackay model           :  3.99E-005 
       Octanol/air (Koa) model:  0.000228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3064 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.75
      Log Koc:  1.660 

 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  

  Total Ka (acid-catalyzed) at 25 deg C :  1.197E+000  L/mol-sec
  Ka Half-Life at pH 7:      67.037  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.604 (BCF = 40.16)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      415.6  hours   (17.32 days)
    Half-Life from Model Lake :       4656  hours   (194 days)

 Removal In Wastewater Treatment:
    Total removal:               5.71  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           7.79         1000       
   Water     19.5            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.435           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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