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ChemSpider 2D Image | N-(2-Cyano-4,5-diethoxyphenyl)-2-[5-(4-methylphenyl)-2H-tetrazol-2-yl]acetamide | C21H22N6O3

N-(2-Cyano-4,5-diethoxyphenyl)-2-[5-(4-methylphenyl)-2H-tetrazol-2-yl]acetamide

  • Molecular FormulaC21H22N6O3
  • Average mass406.438 Da
  • Monoisotopic mass406.175354 Da
  • ChemSpider ID1242373

More details:

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

2H-Tetrazole-2-acetamide, N-(2-cyano-4,5-diethoxyphenyl)-5-(4-methylphenyl)- [ACD/Index Name]
N-(2-Cyan-4,5-diethoxyphenyl)-2-[5-(4-methylphenyl)-2H-tetrazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-(2-Cyano-4,5-diethoxyphenyl)-2-[5-(4-methylphenyl)-2H-tetrazol-2-yl]acetamide [ACD/IUPAC Name]
N-(2-Cyano-4,5-diéthoxyphényl)-2-[5-(4-méthylphényl)-2H-tétrazol-2-yl]acétamide [French] [ACD/IUPAC Name]
N-(2-Cyano-4,5-diethoxy-phenyl)-2-(5-p-tolyl-tetrazol-2-yl)-acetamide
N-(2-cyano-4,5-diethoxyphenyl)-2-[5-(4-methylphenyl)(1,2,3,4-tetraazol-2-yl)]acetamide

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

A3692/0156653 [DBID]
NCGC00102748-01 [DBID]
ZINC01428982 [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: 1.626
Molar Refractivity: 112.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.85
ACD/KOC (pH 5.5): 749.45
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.81
ACD/KOC (pH 7.4): 749.04
Polar Surface Area: 115 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 319.0±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.71E-011 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):  15.68
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -15.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3897
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9733  (months      )
   Biowin4 (Primary Survey Model) :   3.4873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4013
 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):  2.28E-009 Pa (1.71E-011 mm Hg)
  Log Koa (Koawin est  ): 17.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4245 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.675E+004
      Log Koc:  4.754 

 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 = 1.090 (BCF = 12.31)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.138E+014  hours   (8.91E+012 days)
    Half-Life from Model Lake : 2.333E+015  hours   (9.72E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       3.35e-006       6.68         1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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