ChemSpider 2D Image | N-(3-Methoxybenzyl)-1-methyl-1H-tetrazol-5-amine | C10H13N5O

N-(3-Methoxybenzyl)-1-methyl-1H-tetrazol-5-amine

  • Molecular FormulaC10H13N5O
  • Average mass219.243 Da
  • Monoisotopic mass219.112015 Da
  • ChemSpider ID3913059

More details:

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

1H-Tetrazol-5-amine, N-[(3-methoxyphenyl)methyl]-1-methyl- [ACD/Index Name]
N-(3-Methoxybenzyl)-1-methyl-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-(3-Methoxybenzyl)-1-methyl-1H-tetrazol-5-amine [ACD/IUPAC Name]
N-(3-Méthoxybenzyl)-1-méthyl-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
(3-Methoxy-benzyl)-(1-methyl-1H-tetrazol-5-yl)-amine
876897-61-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(3-methoxybenzyl)-N-(1-methyl-1H-tetraazol-5-yl)amine
N-[(3-methoxyphenyl)methyl]-1-methyltetrazol-5-amine

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

BAS 12418503 [DBID]
ZINC05019405 [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: 401.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.7±29.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 60.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.75
    ACD/KOC (pH 5.5): 121.67
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.76
    ACD/KOC (pH 7.4): 121.80
    Polar Surface Area: 65 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 171.0±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000162 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):  9789
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.062e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.360E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.5589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1881
 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):  0.0216 Pa (0.000162 mm Hg)
  Log Koa (Koawin est  ): 9.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000139 
       Octanol/air (Koa) model:  0.000543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00499 
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.0416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2738 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1668
      Log Koc:  3.222 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+007  hours   (7.479E+005 days)
    Half-Life from Model Lake : 1.958E+008  hours   (8.159E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000654        3.93         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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