ChemSpider 2D Image | fenamole | C7H7N5

fenamole

  • Molecular FormulaC7H7N5
  • Average mass161.164 Da
  • Monoisotopic mass161.070145 Da
  • ChemSpider ID20339

More details:

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

1H-Tetrazol-5-amine, 1-phenyl- [ACD/Index Name]
1-Phenyl-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
1-Phenyl-1H-tetrazol-5-amine [ACD/IUPAC Name]
1-Phényl-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
226-780-4 [EINECS]
5467-78-7 [RN]
5-Amino-1-phenyltetrazole
fenamol [Spanish] [INN]
fenamole [INN]
fénamole [French] [INN]
More...

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

2079 [DBID]
AIDS124369 [DBID]
AIDS-124369 [DBID]
AL 0559 [DBID]
NSC 25413 [DBID]
NSC25413 [DBID]
P 463 [DBID]
P-463 [DBID]
ZINC00001424 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 369.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.4±23.2 °C
    Index of Refraction: 1.749
    Molar Refractivity: 44.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 2.26
    ACD/KOC (pH 5.5): 62.39
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 2.26
    ACD/KOC (pH 7.4): 62.40
    Polar Surface Area: 70 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 68.1±7.0 dyne/cm
    Molar Volume: 109.9±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000481 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):  4673
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -10.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5652
   Biowin2 (Non-Linear Model)     :   0.6484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2993
 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):  0.0641 Pa (0.000481 mm Hg)
  Log Koa (Koawin est  ): 10.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-005 
       Octanol/air (Koa) model:  0.00506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00169 
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  0.288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9081 E-12 cm3/molecule-sec
      Half-Life =     1.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  936.3
      Log Koc:  2.971 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.469E+008  hours   (3.945E+007 days)
    Half-Life from Model Lake : 1.033E+010  hours   (4.304E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.1e-005        28.8         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

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