ChemSpider 2D Image | 3-(5-Phenyl-2H-tetrazol-2-yl)-1-adamantanecarbohydrazide | C18H22N6O

3-(5-Phenyl-2H-tetrazol-2-yl)-1-adamantanecarbohydrazide

  • Molecular FormulaC18H22N6O
  • Average mass338.407 Da
  • Monoisotopic mass338.185516 Da
  • ChemSpider ID2548864

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

3-(5-phenyl-1,2,3,4-tetrazol-2-yl)adamantane-1-carbohydrazide
3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)adamantane-1-carbohydrazide
3-(5-phenyl-2H-tetraazol-2-yl)adamantane-1-carbohydrazide
3-(5-Phenyl-2H-tetrazol-2-yl)-1-adamantancarbohydrazid [German] [ACD/IUPAC Name]
3-(5-Phenyl-2H-tetrazol-2-yl)-1-adamantanecarbohydrazide [ACD/IUPAC Name]
3-(5-Phényl-2H-tétrazol-2-yl)-1-adamantanecarbohydrazide [French] [ACD/IUPAC Name]
3-(5-Phenyl-2H-tetrazol-2-yl)adamantane-1-carbohydrazide
438220-62-3 [RN]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(5-phenyl-2H-tetrazol-2-yl)-, hydrazide [ACD/Index Name]
(5S,7R)-3-(5-phenyltetrazol-2-yl)adamantane-1-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41922457 [DBID]
ZINC00374018 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.814
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.28
    ACD/KOC (pH 5.5): 256.06
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.35
    ACD/KOC (pH 7.4): 257.21
    Polar Surface Area: 99 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 75.4±7.0 dyne/cm
    Molar Volume: 214.2±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  462.7
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61286 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -13.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3467
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0491  (months      )
   Biowin4 (Primary Survey Model) :   3.0575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3480
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7325
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 14.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9616 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.814E+006
      Log Koc:  6.259 

 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 = 0.379 (BCF = 2.392)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+012  hours   (6.439E+010 days)
    Half-Life from Model Lake : 1.686E+013  hours   (7.024E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.98e-006       7.56         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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