ChemSpider 2D Image | N-[(2E)-3-Phenyl-2-propen-1-yl]-2H-tetrazol-5-amine | C10H11N5

N-[(2E)-3-Phenyl-2-propen-1-yl]-2H-tetrazol-5-amine

  • Molecular FormulaC10H11N5
  • Average mass201.228 Da
  • Monoisotopic mass201.101440 Da
  • ChemSpider ID4839111

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-tetrazol-5-amine, N-[(2E)-3-phenyl-2-propen-1-yl]-
2H-Tetrazol-5-amine, N-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-[(2E)-3-Phenyl-2-propen-1-yl]-2H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-[(2E)-3-Phenyl-2-propen-1-yl]-2H-tetrazol-5-amine [ACD/IUPAC Name]
N-[(2E)-3-Phényl-2-propén-1-yl]-2H-tétrazol-5-amine [French] [ACD/IUPAC Name]
N-[(2E)-3-Phenylprop-2-en-1-yl]-2H-tetrazol-5-amine
((E)-3-Phenyl-allyl)-(2H-tetrazol-5-yl)-amine
(3-Phenyl-allyl)-(2H-tetrazol-5-yl)-amine
2H-tetrazol-5-amine, N-[(2E)-3-phenyl-2-propenyl]-
869943-16-8 [RN]
More...

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

AN-465/41587303 [DBID]
BAS 07019886 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 419.9±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.7±29.6 °C
    Index of Refraction: 1.718
    Molar Refractivity: 60.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 6.33
    ACD/KOC (pH 5.5): 100.96
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.86
    Polar Surface Area: 66 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 74.0±3.0 dyne/cm
    Molar Volume: 152.3±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  5126
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.095E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -8.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5461
   Biowin2 (Non-Linear Model)     :   0.5108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0587
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1782
 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):  0.00304 Pa (2.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000987 
       Octanol/air (Koa) model:  0.00259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0344 
       Mackay model           :  0.0732 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1071 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.7071 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.857 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0538 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4823
      Log Koc:  3.683 

 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 = 0.134 (BCF = 1.361)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.977E+007  hours   (1.24E+006 days)
    Half-Life from Model Lake : 3.247E+008  hours   (1.353E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00037         1.93         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement