ChemSpider 2D Image | Methyl 7-(4-chlorophenyl)-6-(4-methylbenzoyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate | C20H16ClN5O3

Methyl 7-(4-chlorophenyl)-6-(4-methylbenzoyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

  • Molecular FormulaC20H16ClN5O3
  • Average mass409.826 Da
  • Monoisotopic mass409.094177 Da
  • ChemSpider ID4804506

More details:

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

7-(4-Chlorophényl)-6-(4-méthylbenzoyl)-1,7-dihydrotétrazolo[1,5-a]pyrimidine-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-(4-chlorophenyl)-6-(4-methylbenzoyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate [ACD/IUPAC Name]
methyl 7-(4-chlorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
Methyl-7-(4-chlorphenyl)-6-(4-methylbenzoyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidin-5-carboxylat [German] [ACD/IUPAC Name]
Tetrazolo[1,5-a]pyrimidine-5-carboxylic acid, 7-(4-chlorophenyl)-1,7-dihydro-6-(4-methylbenzoyl)-, methyl ester [ACD/Index Name]
7-(4-Chloro-phenyl)-6-(4-methyl-benzoyl)-4,7-dihydro-tetrazolo[1,5-a]pyrimidine-5-carboxylic acid methyl ester
methyl 7-(4-chlorophenyl)-6-[(4-methylphenyl)carbonyl]-4,7,8-trihydro-1,2,3,4-tetraazolo[1,5-a]pyrimidine-5-carboxylate
methyl 7-(4-chlorophenyl)-6-[(4-methylphenyl)carbonyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 534.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.8±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.98
ACD/KOC (pH 5.5): 1974.55
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.98
ACD/KOC (pH 7.4): 1974.56
Polar Surface Area: 96 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 278.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 2.9E-010 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):  2.253
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  969.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.585E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6057
   Biowin2 (Non-Linear Model)     :   0.3491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1298  (months      )
   Biowin4 (Primary Survey Model) :   3.2293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3146
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9679
 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):  3.87E-008 Pa (2.9E-010 mm Hg)
  Log Koa (Koawin est  ): 18.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.6 
       Octanol/air (Koa) model:  8.13E+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 =  95.7714 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.697E+004
      Log Koc:  4.230 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.230 (BCF = 16.99)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.032E+013  hours   (1.68E+012 days)
    Half-Life from Model Lake : 4.398E+014  hours   (1.833E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       7.21e-007       2.41         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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