ChemSpider 2D Image | N-(2-Ethyl-2H-tetrazol-5-yl)-3-methoxy-2-naphthamide | C15H15N5O2

N-(2-Ethyl-2H-tetrazol-5-yl)-3-methoxy-2-naphthamide

  • Molecular FormulaC15H15N5O2
  • Average mass297.312 Da
  • Monoisotopic mass297.122589 Da
  • ChemSpider ID839151

More details:

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

2-Naphthalenecarboxamide, N-(2-ethyl-2H-tetrazol-5-yl)-3-methoxy- [ACD/Index Name]
N-(2-Éthyl-2H-tétrazol-5-yl)-3-méthoxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(2-Ethyl-2H-tetrazol-5-yl)-3-methoxy-2-naphthamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-2H-tetrazol-5-yl)-3-methoxy-2-naphthamide [ACD/IUPAC Name]
3-Methoxy-naphthalene-2-carboxylic acid (2-ethyl-2H-tetrazol-5-yl)-amide
861233-68-3 [RN]
AB01300216-01
AC1LJ5TM
AGN-PC-0JYPQB
AKOS000474045
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00586933 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.95
    ACD/KOC (pH 5.5): 357.92
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.70
    ACD/KOC (pH 7.4): 354.59
    Polar Surface Area: 82 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 220.2±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-008 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):  259.3
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  409.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -12.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9481
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2490
   Biowin6 (MITI Non-Linear Model):   0.0654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2595
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  25.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9223 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4971
      Log Koc:  3.696 

 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 = 0.825 (BCF = 6.677)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.447E+010  hours   (1.853E+009 days)
    Half-Life from Model Lake : 4.852E+011  hours   (2.022E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       1.23e-005       5.84         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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