ChemSpider 2D Image | 7-(2-Ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide | C21H22N6O3

7-(2-Ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

  • Molecular FormulaC21H22N6O3
  • Average mass406.438 Da
  • Monoisotopic mass406.175354 Da
  • ChemSpider ID4649928

More details:






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

7-(2-Ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
7-(2-Ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
7-(2-Éthoxyphényl)-N-(2-méthoxyphényl)-5-méthyl-1,7-dihydrotétrazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
Tetrazolo[1,5-a]pyrimidine-6-carboxamide, 7-(2-ethoxyphenyl)-1,7-dihydro-N-(2-methoxyphenyl)-5-methyl- [ACD/Index Name]
[7-(2-ethoxyphenyl)-5-methyl(4,7,8-trihydro-1,2,3,4-tetraazolo[1,5-a]pyrimidin-6-yl)]-N-(2-methoxyphenyl)carboxamide
540503-03-5 [RN]
C21H22N6O3

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

MLS000090530 [DBID]
SMR000025134 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 111.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.80
ACD/KOC (pH 5.5): 1206.73
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.99
ACD/KOC (pH 7.4): 1208.37
Polar Surface Area: 100 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 298.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-015  (Modified Grain method)
    Subcooled liquid VP: 5.99E-012 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):  9.853
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -18.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0280
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1305  (months      )
   Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2463
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3188
 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):  7.99E-010 Pa (5.99E-012 mm Hg)
  Log Koa (Koawin est  ): 21.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+003 
       Octanol/air (Koa) model:  8.07E+008 
   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 = 174.0578 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1.796E+004
      Log Koc:  4.254 

 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 = 1.511 (BCF = 32.46)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+017  hours   (8.926E+015 days)
    Half-Life from Model Lake : 2.337E+018  hours   (9.737E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       8.46e-009       1.06         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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