ChemSpider 2D Image | 4-(5-Phenyl-2H-tetrazol-2-yl)butanenitrile | C11H11N5

4-(5-Phenyl-2H-tetrazol-2-yl)butanenitrile

  • Molecular FormulaC11H11N5
  • Average mass213.238 Da
  • Monoisotopic mass213.101440 Da
  • ChemSpider ID292125

More details:






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

2H-Tetrazole-2-butanenitrile, 5-phenyl- [ACD/Index Name]
4-(5-Phenyl-2H-tetrazol-2-yl)butanenitrile [ACD/IUPAC Name]
4-(5-Phényl-2H-tétrazol-2-yl)butanenitrile [French] [ACD/IUPAC Name]
4-(5-Phenyl-2H-tetrazol-2-yl)butannitril [German] [ACD/IUPAC Name]
2-(3-cyanopropyl)-5-phenyltetrazole
4-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)butanenitrile
445265-00-9 [RN]
MFCD03075570

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

NSC314088 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 444.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.4±29.3 °C
Index of Refraction: 1.644
Molar Refractivity: 63.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.48
ACD/KOC (pH 5.5): 101.83
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.48
ACD/KOC (pH 7.4): 101.83
Polar Surface Area: 67 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 174.4±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  4796
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -7.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0811
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3387
   Biowin6 (MITI Non-Linear Model):   0.1813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6551
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0660 E-12 cm3/molecule-sec
      Half-Life =     2.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.261E+004
      Log Koc:  4.101 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+006  hours   (4.867E+004 days)
    Half-Life from Model Lake : 1.274E+007  hours   (5.309E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0103          50.7         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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