ChemSpider 2D Image | [3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl]acetic acid | C14H19N3O2

[3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl]acetic acid

  • Molecular FormulaC14H19N3O2
  • Average mass261.320 Da
  • Monoisotopic mass261.147736 Da
  • ChemSpider ID2694674

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

[3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl]acetic acid [ACD/IUPAC Name]
[3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl]essigsäure [German] [ACD/IUPAC Name]
Acide [3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]acétique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-(1H-1,2,4-triazol-1-yl)- [ACD/Index Name]
(3-[1,2,4]Triazol-1-yl-adamantan-1-yl)-acetic acid
[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]acetic acid
[3-(1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.13,7]dec-1-yl]acetic acid
2-((1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl)acetic acid
2-(3-(1,2,4-triazolyl)adamantanyl)acetic acid
2-(3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12739502 [DBID]
MFCD03075185 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 469.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 237.7±26.5 °C
    Index of Refraction: 1.760
    Molar Refractivity: 69.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 3.61
    ACD/KOC (pH 5.5): 50.08
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 70.1±7.0 dyne/cm
    Molar Volume: 169.5±7.0 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-005 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):  330.5
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1049.9 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 :   3.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -7.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3280
   Biowin2 (Non-Linear Model)     :   0.0292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4602
   Biowin6 (MITI Non-Linear Model):   0.2217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4517
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.00618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1801 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5092
      Log Koc:  3.707 

 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: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.681E+006  hours   (1.117E+005 days)
    Half-Life from Model Lake : 2.925E+007  hours   (1.219E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00306         14.9         1000       
   Water     15.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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