ChemSpider 2D Image | Cyclomethylenecitronellol | C11H20O

Cyclomethylenecitronellol

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID77488

More details:






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

15760-18-6 [RN]
239-845-7 [EINECS]
3-(4-Methyl-3-cyclohexen-1-yl)-1-butanol [ACD/IUPAC Name]
3-(4-Methyl-3-cyclohexen-1-yl)-1-butanol [German] [ACD/IUPAC Name]
3-(4-Méthyl-3-cyclohexén-1-yl)-1-butanol [French] [ACD/IUPAC Name]
3-(4-Methyl-3-cyclohexenyl)butanol
3-Cyclohexene-1-propanol, γ,4-dimethyl- [ACD/Index Name]
Cyclomethylenecitronellol
METHYLCYCLOHEXENYL BUTANOL
γ,4-Dimethyl-3-cyclohexene-1-propanol
More...

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

LNM584398V [DBID]
UNII:LNM584398V [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 244.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 94.1±15.0 °C
Index of Refraction: 1.478
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.15
ACD/KOC (pH 5.5): 1723.32
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.15
ACD/KOC (pH 7.4): 1723.32
Polar Surface Area: 20 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 183.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00246  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  102.3
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  381.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-005  atm-m3/mole
   Group Method:   4.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.324E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -3.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8262
   Biowin2 (Non-Linear Model)     :   0.8503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9873  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4994
   Biowin6 (MITI Non-Linear Model):   0.5196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3017
 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):  0.323 Pa (0.00242 mm Hg)
  Log Koa (Koawin est  ): 6.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-006 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000336 
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.000166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0330 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 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): 0.000539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.7
      Log Koc:  2.154 

 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 = 2.273 (BCF = 187.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      153.5  hours   (6.397 days)
    Half-Life from Model Lake :       1784  hours   (74.32 days)

 Removal In Wastewater Treatment:
    Total removal:              24.29  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.81  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0529          0.509        1000       
   Water     23.9            360          1000       
   Soil      73.8            720          1000       
   Sediment  2.25            3.24e+003    0          
     Persistence Time: 467 hr




                    

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