ChemSpider 2D Image | CITRONELLYL HEXANOATE | C16H30O2

CITRONELLYL HEXANOATE

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID102474

More details:






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

10580-25-3 [RN]
234-175-1 [EINECS]
3,7-Dimethyl-6-octen-1-yl hexanoate [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl-hexanoat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-6-en-1-yl hexanoate
CITRONELLYL HEXANOATE
Hexanoate de 3,7-diméthyl-6-octén-1-yle [French] [ACD/IUPAC Name]
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester [ACD/Index Name]
Hexanoic acid, 3,7-dimethyl-6-octenyl ester
106611-48-7 [RN]
More...

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 328.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 95.1±20.4 °C
Index of Refraction: 1.449
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18505.23
ACD/KOC (pH 5.5): 39456.27
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18505.23
ACD/KOC (pH 7.4): 39456.27
Polar Surface Area: 26 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 289.9±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00168  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05984
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-003  atm-m3/mole
   Group Method:   2.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.398E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -0.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9090
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6515
   Biowin6 (MITI Non-Linear Model):   0.7445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3405
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.224 Pa (0.00168 mm Hg)
  Log Koa (Koawin est  ): 7.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  2.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000484 
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.000225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5857 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 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): 0.000777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7326
      Log Koc:  3.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.824 (BCF = 667.3)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.968  hours
    Half-Life from Model Lake :      155.2  hours   (6.468 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.19  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0261          0.511        1000       
   Water     4.89            360          1000       
   Soil      33.4            720          1000       
   Sediment  61.7            3.24e+003    0          
     Persistence Time: 1.04e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement