ChemSpider 2D Image | 2-[3-(3,5-dimethylisoxazol-4-yl)-1-adamantyl]acetohydrazide | C17H25N3O2

2-[3-(3,5-dimethylisoxazol-4-yl)-1-adamantyl]acetohydrazide

  • Molecular FormulaC17H25N3O2
  • Average mass303.399 Da
  • Monoisotopic mass303.194672 Da
  • ChemSpider ID3307728

More details:

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

2-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)adamantan-1-yl]acetohydrazid [German] [ACD/IUPAC Name]
2-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)adamantan-1-yl]acetohydrazide [ACD/IUPAC Name]
2-[3-(3,5-Diméthyl-1,2-oxazol-4-yl)adamantan-1-yl]acétohydrazide [French] [ACD/IUPAC Name]
2-[3-(3,5-dimethylisoxazol-4-yl)-1-adamantyl]acetohydrazide
438220-49-6 [RN]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-(3,5-dimethyl-4-isoxazolyl)-, hydrazide [ACD/Index Name]
[3-(3,5-Dimethyl-isoxazol-4-yl)-adamantan-1-yl]-ac
2-(3-(3,5-Dimethylisoxazol-4-yl)adamantan-1-yl)acetohydrazide
2-[(5S,7R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-adamantyl]acetohydrazide
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-adamantyl]acetohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41922452 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 511.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.53
    ACD/KOC (pH 5.5): 474.38
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.74
    ACD/KOC (pH 7.4): 476.84
    Polar Surface Area: 81 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 248.9±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-009  (Modified Grain method)
    Subcooled liquid VP: 4.23E-007 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):  30.97
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3069.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3446
   Biowin2 (Non-Linear Model)     :   0.0268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9547  (months      )
   Biowin4 (Primary Survey Model) :   2.9661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1527
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1911
 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):  5.64E-005 Pa (4.23E-007 mm Hg)
  Log Koa (Koawin est  ): 14.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0532 
       Octanol/air (Koa) model:  89.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4321 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.342E+005
      Log Koc:  5.370 

 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 = 1.625 (BCF = 42.14)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+010  hours   (6.027E+008 days)
    Half-Life from Model Lake : 1.578E+011  hours   (6.575E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       1.31e-006       8.17         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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