ChemSpider 2D Image | 3,7-dimethyl-1,6-octadien-3-yl phenylacetate | C18H24O2

3,7-dimethyl-1,6-octadien-3-yl phenylacetate

  • Molecular FormulaC18H24O2
  • Average mass272.382 Da
  • Monoisotopic mass272.177643 Da
  • ChemSpider ID220357

More details:






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

1Y1&U3X1&1U1&OV1R [WLN]
230-444-2 [EINECS]
3,7-dimethyl-1,6-octadien-3-yl phenylacetate
3,7-Dimethyl-1,6-octadien-3-yl-phenylacetat [German] [ACD/IUPAC Name]
3,7-Dimethylocta-1,6-dien-3-yl phenylacetate
7143-69-3 [RN]
Benzeneacetic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
Benzeneacetic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
Linalyl phenylacetate
1,5-Dimethyl-1-vinyl-4-hexenyl phenylacetate
More...

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

N73NNZ8H94 [DBID]
UNII:N73NNZ8H94 [DBID]
NSC72028 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 346.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 106.5±17.6 °C
Index of Refraction: 1.510
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7702.99
ACD/KOC (pH 5.5): 21069.84
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7702.99
ACD/KOC (pH 7.4): 21069.84
Polar Surface Area: 26 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 279.4±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000231 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):  0.1105
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -2.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7909
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4233
   Biowin6 (MITI Non-Linear Model):   0.2718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1879
 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):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 8.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  5.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.0042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7248 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.182E+004
      Log Koc:  4.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.729E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.796  days   
  Kb Half-Life at pH 7:       2.842  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.993 (BCF = 9835)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.00014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.586  hours
    Half-Life from Model Lake :      232.1  hours   (9.669 days)

 Removal In Wastewater Treatment:
    Total removal:              92.52  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.64  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       0.0114          0.491        1000       
   Water     3.57            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  59.2            8.1e+003     0          
     Persistence Time: 2.32e+003 hr




                    

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