ChemSpider 2D Image | 1-Allyl-N-[(2E)-3-phenyl-2-propen-1-yl]-1H-tetrazol-5-amine | C13H15N5

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

  • Molecular FormulaC13H15N5
  • Average mass241.292 Da
  • Monoisotopic mass241.132751 Da
  • ChemSpider ID4839089

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Allyl-N-[(2E)-3-phenyl-2-propen-1-yl]-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
1-Allyl-N-[(2E)-3-phenyl-2-propen-1-yl]-1H-tetrazol-5-amine [ACD/IUPAC Name]
1-Allyl-N-[(2E)-3-phényl-2-propén-1-yl]-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
1-Allyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-tetrazol-5-amine
1H-Tetrazol-5-amine, N-[(2E)-3-phenyl-2-propen-1-yl]-1-(2-propen-1-yl)- [ACD/Index Name]
(1-Allyl-1H-tetrazol-5-yl)-(3-phenyl-allyl)-amine
1H-tetrazol-5-amine, N-[(2E)-3-phenyl-2-propenyl]-1-(2-propenyl)-
894758-75-9 [RN]
N-(1-allyl-1H-tetraazol-5-yl)-N-cinnamylamine
N-[(2E)-3-phenylprop-2-en-1-yl]-1-(prop-2-en-1-yl)-1H-tetrazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06856369 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 426.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 211.9±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 73.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.45
    ACD/KOC (pH 5.5): 474.23
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.48
    ACD/KOC (pH 7.4): 474.62
    Polar Surface Area: 56 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 213.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  202.9
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4042.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.396E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -7.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5270
   Biowin2 (Non-Linear Model)     :   0.3715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0075
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0163
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 9.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  0.00232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3411 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.9411 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.235 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.025000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.427 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.852 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.842E+004
      Log Koc:  4.454 

 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 = 1.207 (BCF = 16.09)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+006  hours   (4.852E+004 days)
    Half-Life from Model Lake :  1.27E+007  hours   (5.293E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0061          1.5          1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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