ChemSpider 2D Image | 4-[(2-Aza-spiro[5.5]undec-2-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile | C23H32N6

4-[(2-Aza-spiro[5.5]undec-2-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile

  • Molecular FormulaC23H32N6
  • Average mass392.540 Da
  • Monoisotopic mass392.268860 Da
  • ChemSpider ID566912

More details:

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

4-[(2-Aza-spiro[5.5]undec-2-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
4-{2-Azaspiro[5.5]undec-2-yl[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{2-Azaspiro[5.5]undec-2-yl[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}benzonitrile [ACD/IUPAC Name]
4-{2-Azaspiro[5.5]undéc-2-yl[1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[2-azaspiro[5.5]undec-2-yl[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl]methyl]- [ACD/Index Name]
4-[2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

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

ASN 07881380 [DBID]
MLS000075691 [DBID]
SMR000008239 [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: 583.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.7±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 223.06
ACD/KOC (pH 5.5): 1002.81
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1261.05
ACD/KOC (pH 7.4): 5669.21
Polar Surface Area: 71 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 329.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  1.345
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -9.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2945
   Biowin2 (Non-Linear Model)     :   0.0268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5703  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6213  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1318
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5747
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 13.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8573 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.485E+006
      Log Koc:  6.929 

 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 = 3.039 (BCF = 1093)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.754E+007  hours   (1.981E+006 days)
    Half-Life from Model Lake : 5.186E+008  hours   (2.161E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00153         2.2          1000       
   Water     3.26            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.6            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

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