ChemSpider 2D Image | Citronellyl phenylacetate | C18H26O2

Citronellyl phenylacetate

  • Molecular FormulaC18H26O2
  • Average mass274.398 Da
  • Monoisotopic mass274.193268 Da
  • ChemSpider ID8437

More details:

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

139-70-8 [RN]
205-373-5 [EINECS]
3,7-Dimethyl-6-octen-1-yl phenylacetate [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl-phenylacetat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-6-en-1-yl phenylacetate
Benzeneacetic acid, 3,7-dimethyl-6-octen-1-yl ester [ACD/Index Name]
Benzeneacetic acid,3,7-dimethyl-6-octen-1-yl ester
Citronellyl phenylacetate
Phénylacétate de 3,7-diméthyl-6-octén-1-yle [French] [ACD/IUPAC Name]
2,3-benzo-1,4,7,10,13-pentaoxacyclopentadec-2-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HH43UJ4D76 [DBID]
UNII:HH43UJ4D76 [DBID]
FEMA No. 2315 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 374.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 121.2±20.4 °C
Index of Refraction: 1.500
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11281.72
ACD/KOC (pH 5.5): 27687.19
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11281.72
ACD/KOC (pH 7.4): 27687.19
Polar Surface Area: 26 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 284.6±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00017 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):  0.07646
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.584E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -2.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9738
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3793
   Biowin6 (MITI Non-Linear Model):   0.3167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2530
 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):  0.0227 Pa (0.00017 mm Hg)
  Log Koa (Koawin est  ): 8.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  5.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00476 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.00473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6110 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 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): 0.00762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.546E+004
      Log Koc:  4.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.719E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.664  days   
  Kb Half-Life at pH 7:       1.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.127 (BCF = 1.339e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000188 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.849  hours
    Half-Life from Model Lake :      213.6  hours   (8.901 days)

 Removal In Wastewater Treatment:
    Total removal:              93.03  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.16  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0109          0.512        1000       
   Water     3.05            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  62.1            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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