ChemSpider 2D Image | Tricyclo[4.3.1.13,8]undecane-1-carboxylic acid | C12H18O2

Tricyclo[4.3.1.13,8]undecane-1-carboxylic acid

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID471938

More details:

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

31061-65-1 [RN]
Acide tricyclo[4.3.1.13,8]undécane-1-carboxylique [French] [ACD/IUPAC Name]
Tricyclo[4.3.1.13,8]undecan-1-carbonsäure [German] [ACD/IUPAC Name]
Tricyclo[4.3.1.13,8]undecane-1-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Tricyclo[4.3.1.13,8]undecane-1-carboxylic acid
[31061-65-1] [RN]
1-homoadamantanecarboxylate (1HAC)
1-Homoadamantanecarboxylic acid
1-TRICYCLO(4.3.1.1(3,8))UNDECANECARBOXYLIC ACID
1-TRICYCLO(4.3.1.1(3,8))UNDECANECARBOXYLICACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 321.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 61.9±6.0 kJ/mol
Flash Point: 150.7±13.7 °C
Index of Refraction: 1.557
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 16.19
ACD/KOC (pH 5.5): 158.65
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.60
Polar Surface Area: 37 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 164.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000289  (Modified Grain method)
    Subcooled liquid VP: 0.00134 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):  89.63
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.64 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 :   7.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -4.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5438
   Biowin2 (Non-Linear Model)     :   0.3036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7996  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5584
   Biowin6 (MITI Non-Linear Model):   0.4300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0331
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 8.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  3.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.00262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2416 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265
      Log Koc:  2.423 

 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: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1024  hours   (42.67 days)
    Half-Life from Model Lake : 1.129E+004  hours   (470.4 days)

 Removal In Wastewater Treatment:
    Total removal:              16.66  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.41  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       0.969           12.1         1000       
   Water     23.7            360          1000       
   Soil      73.9            720          1000       
   Sediment  1.4             3.24e+003    0          
     Persistence Time: 485 hr

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