ChemSpider 2D Image | 3-(3,4-Dimethylphenyl)-1-adamantanecarboxylic acid | C19H24O2

3-(3,4-Dimethylphenyl)-1-adamantanecarboxylic acid

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID38243

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

3-(3,4-Dimethylphenyl)-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
3-(3,4-Dimethylphenyl)-1-adamantanecarboxylic acid [ACD/IUPAC Name]
3-(3,4-Dimethylphenyl)adamantane-1-carboxylic acid
3-(3,4-Dimethyl-phenyl)-adamantane-1-carboxylic acid
3-(3,4-Dimethylphenyl)tricyclo[3.3.1.13,7]decane-1-carboxylic acid
56531-57-8 [RN]
Acide 3-(3,4-diméthylphényl)-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(3,4-dimethylphenyl)- [ACD/Index Name]
(5S,7R)-3-(3,4-dimethylphenyl)-1-adamantanecarboxylate
1-(3,4-Xylyl)-3-adamantanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3087/0130599 [DBID]
BRN 2389409 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 204.1±17.6 °C
Index of Refraction: 1.608
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 420.73
ACD/KOC (pH 5.5): 1559.77
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 6.75
ACD/KOC (pH 7.4): 25.01
Polar Surface Area: 37 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 237.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 8.53E-006 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):  0.3312
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26132 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 :   5.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.672E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -5.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4263
   Biowin2 (Non-Linear Model)     :   0.0642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4333
   Biowin6 (MITI Non-Linear Model):   0.1656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3166
 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):  0.00114 Pa (8.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.087 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2378 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.409E+004
      Log Koc:  4.149 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.671E+004  hours   (696.2 days)
    Half-Life from Model Lake : 1.824E+005  hours   (7601 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0937          8.49         1000       
   Water     4.12            900          1000       
   Soil      41.8            1.8e+003     1000       
   Sediment  54              8.1e+003     0          
     Persistence Time: 2.65e+003 hr




                    

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