ChemSpider 2D Image | 1-Allyl-N-(4-chlorobenzyl)-1H-tetrazol-5-amine | C11H12ClN5

1-Allyl-N-(4-chlorobenzyl)-1H-tetrazol-5-amine

  • Molecular FormulaC11H12ClN5
  • Average mass249.699 Da
  • Monoisotopic mass249.078125 Da
  • ChemSpider ID3913644

More details:

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

1-Allyl-N-(4-chlorbenzyl)-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
1-Allyl-N-(4-chlorobenzyl)-1H-tetrazol-5-amine [ACD/IUPAC Name]
1-Allyl-N-(4-chlorobenzyl)-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
1H-Tetrazol-5-amine, N-[(4-chlorophenyl)methyl]-1-(2-propen-1-yl)- [ACD/Index Name]
(1-Allyl-1H-tetrazol-5-yl)-(4-chloro-benzyl)-amine
1-allyl-N-(4-chlorobenzyl)-1H-tetraazol-5-amine
1H-tetrazol-5-amine, N-[(4-chlorophenyl)methyl]-1-(2-propenyl)-
878424-31-8 [RN]
AC1NGLTF
AGN-PC-0LG73R
More...

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

BAS 13155464 [DBID]
ZINC04942999 [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: 411.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.5±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 68.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.71
    ACD/KOC (pH 5.5): 440.72
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.73
    ACD/KOC (pH 7.4): 441.03
    Polar Surface Area: 56 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 190.8±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-006  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  418.7
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4559.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.707E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -7.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2125
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1371
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4276
 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):  0.00836 Pa (6.27E-005 mm Hg)
  Log Koa (Koawin est  ): 9.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  0.000847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.0635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7791 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 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 = 0.881 (BCF = 7.607)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+006  hours   (4.849E+004 days)
    Half-Life from Model Lake :  1.27E+007  hours   (5.29E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00741         5.04         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement