ChemSpider 2D Image | (1r,3s,5R,7S)-3-(1H-1,2,4-Triazol-1-yl)-1-adamantanecarboxylic acid | C13H17N3O2

(1r,3s,5R,7S)-3-(1H-1,2,4-Triazol-1-yl)-1-adamantanecarboxylic acid

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID12522431

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1r,3s,5R,7S)-3-(1H-1,2,4-Triazol-1-yl)-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
(1r,3s,5R,7S)-3-(1H-1,2,4-Triazol-1-yl)-1-adamantanecarboxylic acid [ACD/IUPAC Name]
(1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
Acide (1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(1H-1,2,4-triazol-1-yl)-, (5R,7S)- [ACD/Index Name]
(1R,3S,5R,7S)-3-(1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.13,7]decane-1-carboxylic acid
[418805-51-3] [RN]
3-[1,2,4]Triazol-1-yl-adamantane-1-carboxylic acid
3-[1,2,4]Triazol-1-yl-adamantane-1-carboxylicacid
418805-51-3 [RN]

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

MFCD03108607 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 455.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 229.0±29.3 °C
Index of Refraction: 1.792
Molar Refractivity: 65.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 16.40
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 75.3±7.0 dyne/cm
Molar Volume: 153.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  1039
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3421.6 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 :   2.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.134E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -7.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3346
   Biowin2 (Non-Linear Model)     :   0.0354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4525
   Biowin6 (MITI Non-Linear Model):   0.2175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4776
 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):  0.00379 Pa (2.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0278 
       Mackay model           :  0.0596 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3185 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2853
      Log Koc:  3.455 

 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: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.461E+006  hours   (1.442E+005 days)
    Half-Life from Model Lake : 3.776E+007  hours   (1.573E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00257         15.7         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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