ChemSpider 2D Image | Citronellic Acid | C10H18O2

Citronellic Acid

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID9973

More details:






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

3,7-Dimethyl-6-octenoic acid [ACD/IUPAC Name]
3,7-Dimethyl-6-octensäure [German] [ACD/IUPAC Name]
3,7-dimethyloct-6-enoic acid
502-47-6 [RN]
6-Octenoic acid, 3,7-dimethyl- [ACD/Index Name]
Acide 3,7-diméthyl-6-octénoïque [French] [ACD/IUPAC Name]
Citronellic Acid
207-939-7 [EINECS]
3,7-Dimethyl-oct-6-enoic acid
4-02-00-01610 [Beilstein]
More...

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

303429_ALDRICH [DBID]
BRN 1722960 [DBID]
FEMA No. 3142 [DBID]
LMFA01020104 [DBID]
MFCD00002728 [DBID]
W314218_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 257.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.4±6.0 kJ/mol
Flash Point: 163.2±13.9 °C
Index of Refraction: 1.459
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 27.48
ACD/KOC (pH 5.5): 221.88
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.56
Polar Surface Area: 37 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 182.0±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.041  (Modified Grain method)
    MP  (exp database):  257 deg C
    BP  (exp database):  121-122 deg C
    Subcooled liquid VP: 14 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):  89.48
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  673.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-006  atm-m3/mole
   Group Method:   1.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -3.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.7746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4918
   Biowin6 (MITI Non-Linear Model):   0.5052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6227
 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):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 7.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  6.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  0.000527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2178 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 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): 9.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.16
      Log Koc:  1.807 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      598.2  hours   (24.92 days)
    Half-Life from Model Lake :       6635  hours   (276.4 days)

 Removal In Wastewater Treatment:
    Total removal:              21.17  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.86  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0531          0.518        1000       
   Water     24.2            360          1000       
   Soil      73.8            720          1000       
   Sediment  1.93            3.24e+003    0          
     Persistence Time: 468 hr




                    

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