ChemSpider 2D Image | 1-Allyl-N-[4-(dimethylamino)benzyl]-1H-tetrazol-5-amine | C13H18N6

1-Allyl-N-[4-(dimethylamino)benzyl]-1H-tetrazol-5-amine

  • Molecular FormulaC13H18N6
  • Average mass258.322 Da
  • Monoisotopic mass258.159302 Da
  • ChemSpider ID3915145

More details:






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

1-Allyl-N-[4-(dimethylamino)benzyl]-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
1-Allyl-N-[4-(dimethylamino)benzyl]-1H-tetrazol-5-amine [ACD/IUPAC Name]
1-Allyl-N-[4-(diméthylamino)benzyl]-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
1H-Tetrazol-5-amine, N-[[4-(dimethylamino)phenyl]methyl]-1-(2-propen-1-yl)- [ACD/Index Name]
(1-Allyl-1H-tetrazol-5-yl)-(4-dimethylamino-benzyl)-amine
1H-tetrazol-5-amine, N-[[4-(dimethylamino)phenyl]methyl]-1-(2-propenyl)-
894855-94-8 [RN]
AC1NGP9M
AGN-PC-0LG89G
AKOS000284858
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06871519 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.9±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 76.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 16.83
ACD/KOC (pH 5.5): 245.95
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.13
ACD/KOC (pH 7.4): 308.72
Polar Surface Area: 59 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 222.7±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  938.8
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9951.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.309E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1856
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2385  (months      )
   Biowin4 (Primary Survey Model) :   3.0787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2529
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2594
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.4498 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.329E+004
      Log Koc:  4.367 

 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 = 0.522 (BCF = 3.324)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.503E+007  hours   (2.293E+006 days)
    Half-Life from Model Lake : 6.003E+008  hours   (2.501E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000156        1.03         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.55e+003 hr




                    

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