ChemSpider 2D Image | N-(2-Butyl-2H-tetrazol-5-yl)-4-methoxy-3-nitrobenzamide | C13H16N6O4

N-(2-Butyl-2H-tetrazol-5-yl)-4-methoxy-3-nitrobenzamide

  • Molecular FormulaC13H16N6O4
  • Average mass320.304 Da
  • Monoisotopic mass320.123291 Da
  • ChemSpider ID3178136

More details:

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

Benzamide, N-(2-butyl-2H-tetrazol-5-yl)-4-methoxy-3-nitro- [ACD/Index Name]
N-(2-Butyl-2H-tetrazol-5-yl)-4-methoxy-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(2-Butyl-2H-tetrazol-5-yl)-4-methoxy-3-nitrobenzamide [ACD/IUPAC Name]
N-(2-Butyl-2H-tétrazol-5-yl)-4-méthoxy-3-nitrobenzamide [French] [ACD/IUPAC Name]
1003425-52-2 [RN]
N-(2-Butyl-2H-tetrazol-5-yl)-4-methoxy-3-nitro-benzamide
N-(2-butyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide

    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: 1.651
    Molar Refractivity: 81.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.25
    ACD/KOC (pH 5.5): 267.15
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.67
    ACD/KOC (pH 7.4): 258.24
    Polar Surface Area: 128 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 221.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  162.2
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  844.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -13.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7405
   Biowin2 (Non-Linear Model)     :   0.9391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8288  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0672
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4530
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7943 E-12 cm3/molecule-sec
      Half-Life =     1.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1756
      Log Koc:  3.245 

 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 = 0.535 (BCF = 3.428)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.468E+011  hours   (2.695E+010 days)
    Half-Life from Model Lake : 7.056E+012  hours   (2.94E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  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       1.62e-006       32.9         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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