ChemSpider 2D Image | N-[(2-Ethoxy-1-naphthyl)methyl]-1-methyl-1H-tetrazol-5-amine | C15H17N5O

N-[(2-Ethoxy-1-naphthyl)methyl]-1-methyl-1H-tetrazol-5-amine

  • Molecular FormulaC15H17N5O
  • Average mass283.328 Da
  • Monoisotopic mass283.143311 Da
  • ChemSpider ID729040

More details:

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

1H-Tetrazol-5-amine, N-[(2-ethoxy-1-naphthalenyl)methyl]-1-methyl- [ACD/Index Name]
N-[(2-Ethoxy-1-naphthyl)methyl]-1-methyl-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-[(2-Ethoxy-1-naphthyl)methyl]-1-methyl-1H-tetrazol-5-amine [ACD/IUPAC Name]
N-[(2-ethoxy-1-naphthyl)methyl]-N-(1-methyl-1H-tetraazol-5-yl)amine
N-[(2-Éthoxy-1-naphtyl)méthyl]-1-méthyl-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
(2-Ethoxy-naphthalen-1-ylmethyl)-(1-methyl-1H-tetrazol-5-yl)-amine
775293-99-7 [RN]
LOXILTPKDFGYBB-UHFFFAOYSA-N
N-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-1H-tetrazol-5-amine
N-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyltetrazol-5-amine

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

AN-465/42889067 [DBID]
ZINC00360722 [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: 489.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.8±29.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 81.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 59.24
    ACD/KOC (pH 5.5): 646.19
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.30
    ACD/KOC (pH 7.4): 646.80
    Polar Surface Area: 65 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 223.0±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-006 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):  162.9
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.383E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -9.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.3377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0494
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0232
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.2624 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.561E+004
      Log Koc:  4.552 

 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 = 1.080 (BCF = 12.01)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+008  hours   (6.56E+006 days)
    Half-Life from Model Lake : 1.717E+009  hours   (7.156E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       8.98e-005       1.93         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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