ChemSpider 2D Image | Zizanoic acid | C15H22O2

Zizanoic acid

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID10380725

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,5S,8R)-7,7-Dimethyl-6-methylenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid [ACD/IUPAC Name]
(1R,2S,5S,8R)-7,7-Dimethyl-6-methylentricyclo[6.2.1.01,5]undecan-2-carbonsäure [German] [ACD/IUPAC Name]
16203-25-1 [RN]
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)- [ACD/Index Name]
240-332-5 [EINECS]
Acide (1R,2S,5S,8R)-7,7-diméthyl-6-méthylènetricyclo[6.2.1.01,5]undécane-2-carboxylique [French] [ACD/IUPAC Name]
Zizanoic acid
(1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
[3S-(3α,3aα,6α,8aα)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-car
BRD-K27523296-001-01-6
More...

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

6W12127I74 [DBID]
UNII:6W12127I74 [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: 355.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.0±6.0 kJ/mol
Flash Point: 169.2±16.7 °C
Index of Refraction: 1.540
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 38.28
ACD/KOC (pH 5.5): 278.13
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.45
Polar Surface Area: 37 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 212.0±5.0 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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000379 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):  4.384
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2276 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 :   2.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.532E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -4.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3403
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5369
   Biowin6 (MITI Non-Linear Model):   0.2573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1415
 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):  0.0505 Pa (0.000379 mm Hg)
  Log Koa (Koawin est  ): 8.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-005 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00214 
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1997 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.969 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1173
      Log Koc:  3.069 

 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: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      417.4  hours   (17.39 days)
    Half-Life from Model Lake :       4682  hours   (195.1 days)

 Removal In Wastewater Treatment:
    Total removal:              75.37  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.69  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           3.38         1000       
   Water     12.2            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  24.1            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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