Found 7206 results

Search term: MF = 'C_{11}H_{16}N_{4}'
ChemSpider 2D Image | 1-Adamantan-1-yl-1H-tetrazole | C11H16N4

1-Adamantan-1-yl-1H-tetrazole

  • Molecular FormulaC11H16N4
  • Average mass204.271 Da
  • Monoisotopic mass204.137497 Da
  • ChemSpider ID2396212

More details:

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

1-(Adamantan-1-yl)-1H-tetrazol [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-1H-tetrazole [ACD/IUPAC Name]
1-(Adamantan-1-yl)-1H-tétrazole [French] [ACD/IUPAC Name]
1-Adamantan-1-yl-1H-tetrazole
1H-Tetrazole, 1-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-1H-tetraazole
1-(1-adamantyl)-1H-tetrazole
1-(1-adamantyl)tetrazole
1-(adamantan-1-yl)-1H-1,2,3,4-tetrazole
1-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-tetrazole
More...

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

BAS 02869328 [DBID]
MLS000526859 [DBID]
SMR000117333 [DBID]
ZINC04955287 [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: 340.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 159.5±23.2 °C
    Index of Refraction: 1.859
    Molar Refractivity: 56.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.78
    ACD/KOC (pH 5.5): 485.99
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.78
    ACD/KOC (pH 7.4): 486.02
    Polar Surface Area: 44 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 73.1±7.0 dyne/cm
    Molar Volume: 125.9±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) =  2.03
    Log Kow (Exper. database match) =  2.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000256  (Modified Grain method)
    Subcooled liquid VP: 0.00174 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):  125.8
       log Kow used: 2.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1519.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.470E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (exp database)
  Log Kaw used:  -3.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4664
   Biowin2 (Non-Linear Model)     :   0.1659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3359
   Biowin6 (MITI Non-Linear Model):   0.1392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1953
 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):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 6.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  3.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  2.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4085 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.36E+004
      Log Koc:  4.526 

 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 = 1.572 (BCF = 37.28)
       log Kow used: 2.95 (expkow database)

 Volatilization from Water:
    Henry LC:  1.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.98  hours   (2.499 days)
    Half-Life from Model Lake :      774.1  hours   (32.26 days)

 Removal In Wastewater Treatment:
    Total removal:               6.03  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.14  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.593           13.2         1000       
   Water     19              900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.388           8.1e+003     0          
     Persistence Time: 985 hr

    Click to predict properties on the Chemicalize site


    Advertisement