Found 15590 results

Search term: MF = 'C_{12}H_{16}N_{4}O_{2}'
ChemSpider 2D Image | 3-(2H-Tetrazol-2-yl)-1-adamantanecarboxylic acid | C12H16N4O2

3-(2H-Tetrazol-2-yl)-1-adamantanecarboxylic acid

  • Molecular FormulaC12H16N4O2
  • Average mass248.281 Da
  • Monoisotopic mass248.127319 Da
  • ChemSpider ID2745824

More details:

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

3-(1,2,3,4-tetrazol-2-yl)adamantane-1-carboxylic acid
3-(2H-1,2,3,4-tetrazol-2-yl)adamantane-1-carboxylic acid
3-(2H-tetraazol-2-yl)adamantane-1-carboxylic acid
3-(2H-Tetrazol-2-yl)-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
3-(2H-Tetrazol-2-yl)-1-adamantanecarboxylic acid [ACD/IUPAC Name]
3-(2H-Tetrazol-2-yl)adamantane-1-carboxylic acid
438218-00-9 [RN]
Acide 3-(2H-tétrazol-2-yl)-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(2H-tetrazol-2-yl)- [ACD/Index Name]
(1r,3s,5R,7S)-3-(2H-tetrazol-2-yl)adamantane-1-carboxylic acid
More...

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

AK-968/41170276 [DBID]
BAS 13521126 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 452.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 227.4±29.3 °C
    Index of Refraction: 1.852
    Molar Refractivity: 63.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.02
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 86.5±7.0 dyne/cm
    Molar Volume: 142.0±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-007  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  5149
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25022 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 :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.780E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3342
   Biowin2 (Non-Linear Model)     :   0.0349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.1932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3822
 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):  0.0028 Pa (2.1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0373 
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  0.0745 

 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): 0.0581 (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: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.703E+006  hours   (3.626E+005 days)
    Half-Life from Model Lake : 9.495E+007  hours   (3.956E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00136         15.7         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement