ChemSpider 2D Image | 3-Ethoxy-N-(2-methyl-2H-tetrazol-5-yl)benzamide | C11H13N5O2

3-Ethoxy-N-(2-methyl-2H-tetrazol-5-yl)benzamide

  • Molecular FormulaC11H13N5O2
  • Average mass247.253 Da
  • Monoisotopic mass247.106918 Da
  • ChemSpider ID828721

More details:

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

3-Ethoxy-N-(2-methyl-2H-tetrazol-5-yl)benzamid [German] [ACD/IUPAC Name]
3-Ethoxy-N-(2-methyl-2H-tetrazol-5-yl)benzamide [ACD/IUPAC Name]
3-Éthoxy-N-(2-méthyl-2H-tétrazol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-ethoxy-N-(2-methyl-2H-tetrazol-5-yl)- [ACD/Index Name]
(3-ethoxyphenyl)-N-(2-methyl(1,2,3,4-tetraazol-5-yl))carboxamide
3-ethoxy-N-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
3-Ethoxy-N-(2-methyl-2H-tetrazol-5-yl)-benzamide
673453-78-6 [RN]
Benzamide, 3-ethoxy-N-(2-methyl-2H-tetrazol-5-yl)- (9CI)
benzamide,3-ethoxy-N-(2-methyl-2H-tetrazol-5-yl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07005715 [DBID]
ZINC00558131 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.57
ACD/KOC (pH 5.5): 119.02
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.56
ACD/KOC (pH 7.4): 118.82
Polar Surface Area: 82 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 184.4±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  5041
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9719
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3815
   Biowin6 (MITI Non-Linear Model):   0.1892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0687
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0102 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.6
      Log Koc:  2.622 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.968E+009  hours   (1.653E+008 days)
    Half-Life from Model Lake : 4.329E+010  hours   (1.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.58e-006       16           1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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