ChemSpider 2D Image | (3,5-Dimethyladamantan-1-yl)acetic acid | C14H22O2

(3,5-Dimethyladamantan-1-yl)acetic acid

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID3282834

More details:

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

(3,5-Dimethyladamantan-1-yl)acetic acid [ACD/IUPAC Name]
(3,5-Dimethyladamantan-1-yl)essigsäure [German] [ACD/IUPAC Name]
(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)acetic acid
14202-14-3 [RN]
Acide (3,5-diméthyladamantan-1-yl)acétique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3,5-dimethyl- [ACD/Index Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3,5-dimethyl-
(3,5-Dimethyl-1-adamantyl)acetic acid
(3,5-Dimethyl-adamantan-1-yl)-acetic acid
(3,5-Dimethyltricyclo[3.3.1.13,7]decan-1-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

679976_ALDRICH [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: 339.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.0±6.0 kJ/mol
Flash Point: 166.8±10.3 °C
Index of Refraction: 1.548
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 137.33
ACD/KOC (pH 5.5): 678.28
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 10.77
Polar Surface Area: 37 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 195.9±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
    Subcooled liquid VP: 0.000712 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):  10.77
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.483 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 :   1.41E-006  atm-m3/mole
   Group Method:   5.87E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.934E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -4.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1626
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6158
   Biowin6 (MITI Non-Linear Model):   0.5491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7936
 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):  0.0949 Pa (0.000712 mm Hg)
  Log Koa (Koawin est  ): 8.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-005 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  0.0119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8046 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  583.7
      Log Koc:  2.766 

 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: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.487E+004  hours   (619.7 days)
    Half-Life from Model Lake : 1.624E+005  hours   (6766 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.23            18.6         1000       
   Water     11.9            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  10              8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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