ChemSpider 2D Image | Isopropyl 7-{4-[(2-chlorobenzyl)oxy]phenyl}-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | C23H23ClN4O3

Isopropyl 7-{4-[(2-chlorobenzyl)oxy]phenyl}-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC23H23ClN4O3
  • Average mass438.907 Da
  • Monoisotopic mass438.145874 Da
  • ChemSpider ID4649888

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-[4-[(2-chlorophenyl)methoxy]phenyl]-1,7-dihydro-5-methyl-, 1-methylethyl ester [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-[4-[(2-chlorophenyl)methoxy]phenyl]-4,7-dihydro-5-methyl-, 1-methylethyl ester
7-{4-[(2-Chlorobenzyl)oxy]phényl}-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 7-{4-[(2-chlorobenzyl)oxy]phenyl}-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Isopropyl 7-{4-[(2-chlorobenzyl)oxy]phenyl}-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Isopropyl-7-{4-[(2-chlorbenzyl)oxy]phenyl}-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
isopropyl 7-(4-((2-chlorobenzyl)oxy)phenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
methylethyl 7-{4-[(2-chlorophenyl)methoxy]phenyl}-5-methyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxylate

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

EU-0049500 [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: 555.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.7±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 119.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 71.58
ACD/KOC (pH 5.5): 345.69
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 870.29
ACD/KOC (pH 7.4): 4203.17
Polar Surface Area: 76 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 330.4±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-014  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  0.04803
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -14.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6623
   Biowin2 (Non-Linear Model)     :   0.7481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1047  (months      )
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4582
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3191
 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):  5.29E-009 Pa (3.97E-011 mm Hg)
  Log Koa (Koawin est  ): 19.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  567 
       Octanol/air (Koa) model:  5.55E+006 
   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 = 152.5093 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 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    :  1.739E+006
      Log Koc:  6.240 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.413 (BCF = 2587)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.176E+012  hours   (2.156E+011 days)
    Half-Life from Model Lake : 5.646E+013  hours   (2.353E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       3.29e-005       1.16         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

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