5-Phenyl-1H-tetrazole C7H6N4 structure

C7H6N4 structure
Molecular Formula C7H6N4
Average mass 146.149 Da
Density 1.3±0.1 g/cm3
Boiling Point 330.5±25.0 °C at 760 mmHg
Flash Point 161.3±16.1 °C
Molar Refractivity 39.6±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 67.2±3.0 dyne/cm
Molar Volume 112.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-09979]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-09979]
      22-36/37/38 Alfa Aesar B25664
      26-36/37 Alfa Aesar B25664
      36/37/38 Novochemy
      [NC-09979]
      GHS07 Biosynth W-107812
      GHS07; GHS09 Novochemy
      [NC-09979]
      H302 Biosynth W-107812
      H302-H315-H319-H335 Alfa Aesar B25664
      H332; H403 Novochemy
      [NC-09979]
      IRRITANT Matrix Scientific 063454
      P280h-P305+P351+P338 Alfa Aesar B25664
      P332+P313; P305+P351+P338 Novochemy
      [NC-09979]
      R52/53 Novochemy
      [NC-09979]
      Warning Alfa Aesar B25664
      Warning Biosynth W-107812
      Warning Novochemy
      [NC-09979]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B25664
      Xn Abblis Chemicals AB1004041

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

Density: 1.3±0.1 g/cm3
Boiling Point: 330.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 161.3±16.1 °C
Index of Refraction: 1.619
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.77
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 54 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 112.7±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) = 0.18
 Log Kow (Exper. database match) = 1.65
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 335.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 121.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.21E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000289 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): 3074
 log Kow used: 1.65 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 57648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.69E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.65 (exp database)
 Log Kaw used: -5.717 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.367
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8061
 Biowin2 (Non-Linear Model) : 0.9389
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8982 (weeks )
 Biowin4 (Primary Survey Model) : 3.6418 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3184
 Biowin6 (MITI Non-Linear Model): 0.2511
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 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): 0.0385 Pa (0.000289 mm Hg)
 Log Koa (Koawin est ): 7.367
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.79E-005 
 Octanol/air (Koa) model: 5.71E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0028 
 Mackay model : 0.00619 
 Octanol/air (Koa) model: 0.000457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.5611 E-12 cm3/molecule-sec
 Half-Life = 3.004 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 36.043 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0045 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3389
 Log Koc: 3.530 

 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 = 0.570 (BCF = 3.72)
 log Kow used: 1.65 (expkow database)

 Volatilization from Water:
 Henry LC: 4.69E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.509E+004 hours (628.9 days)
 Half-Life from Model Lake : 1.648E+005 hours (6865 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.93 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 0.78 72.1 1000 
 Water 28.7 360 1000 
 Soil 70.5 720 1000 
 Sediment 0.0746 3.24e+003 0 
 Persistence Time: 599 hr




 

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