ChemSpider 2D Image | 4-Hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde | C10H16O2

4-Hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID10194720

More details:

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

1-Cyclohexene-1-carboxaldehyde, 4-hydroxy-2,6,6-trimethyl- [ACD/Index Name]
4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
4-Hydroxy-2,6,6-triméthyl-1-cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
(3S)-3-hydroxycyclocitral
(4R)-4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-carboxaldehyde
35692-94-5 [RN]
3β-hydroxy-β-cyclocitral
4-hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 267.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.7±6.0 kJ/mol
Flash Point: 111.2±19.9 °C
Index of Refraction: 1.540
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.72
ACD/KOC (pH 5.5): 304.75
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.72
ACD/KOC (pH 7.4): 304.75
Polar Surface Area: 37 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 157.7±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000462  (Modified Grain method)
    Subcooled liquid VP: 0.000926 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):  4851
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9269
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7976  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7777  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9049
   Biowin6 (MITI Non-Linear Model):   0.9018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3179
 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):  0.123 Pa (0.000926 mm Hg)
  Log Koa (Koawin est  ): 8.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  6.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000877 
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0055 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7230 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.762 (BCF = 5.779)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+005  hours   (4593 days)
    Half-Life from Model Lake : 1.203E+006  hours   (5.01E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0979          3.26         1000       
   Water     26.3            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 590 hr

Click to predict properties on the Chemicalize site


Advertisement