ChemSpider 2D Image | Thujic Acid | C10H12O2

Thujic Acid

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID65494

More details:

Featured data source
The Merck Index Online

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

1,3,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl- [ACD/Index Name]
4,4-Dimethylcyclophepta-2,5,7-trienecarboxylic Acid
499-89-8 [RN]
5,5-Dimethyl-1,3,6-cycloheptatrien-1-carbonsäure [German] [ACD/IUPAC Name]
5,5-Dimethyl-1,3,6-cycloheptatriene-1-carboxylic acid [ACD/IUPAC Name]
5,5-Dimethylcyclohepta-1,3,6-triene-1-carboxylic acid
Acide 5,5-diméthyl-1,3,6-cycloheptatriène-1-carboxylique [French] [ACD/IUPAC Name]
Dehydroperillic Acid
Thujic Acid
1,3,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl- (8CI)(9CI)
More...

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

8P6RC5945T [DBID]
AI3-28400 [DBID]
NSC 36728 [DBID]
NSC36728 [DBID]
UNII:8P6RC5945T [DBID]
UNII-8P6RC5945T [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 285.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 57.7±6.0 kJ/mol
Flash Point: 133.7±18.9 °C
Index of Refraction: 1.521
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 25.58
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 152.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    MP  (exp database):  88.5 deg C
    Subcooled liquid VP: 0.0046 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):  298.8
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.46 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 :   6.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.171E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5581
   Biowin2 (Non-Linear Model)     :   0.4006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8430  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5042
   Biowin6 (MITI Non-Linear Model):   0.3776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1619
 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):  0.613 Pa (0.0046 mm Hg)
  Log Koa (Koawin est  ): 7.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-006 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000177 
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3196 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.52
      Log Koc:  1.803 

 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: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1135  hours   (47.28 days)
    Half-Life from Model Lake : 1.249E+004  hours   (520.2 days)

 Removal In Wastewater Treatment:
    Total removal:               7.83  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.224           2.24         1000       
   Water     25              360          1000       
   Soil      74.2            720          1000       
   Sediment  0.611           3.24e+003    0          
     Persistence Time: 463 hr

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