ChemSpider 2D Image | 3-(2-Chlorobenzyl)-6-(4-nitrobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one | C18H13ClN6O3

3-(2-Chlorobenzyl)-6-(4-nitrobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

  • Molecular FormulaC18H13ClN6O3
  • Average mass396.787 Da
  • Monoisotopic mass396.073761 Da
  • ChemSpider ID2092176

More details:

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

3-(2-Chlorbenzyl)-6-(4-nitrobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-6-(4-nitrobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-6-(4-nitrobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
7H-1,2,3-Triazolo[4,5-d]pyrimidin-7-one, 3-[(2-chlorophenyl)methyl]-3,6-dihydro-6-[(4-nitrophenyl)methyl]- [ACD/Index Name]

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

ZINC01033726 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 674.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 361.7±34.3 °C
Index of Refraction: 1.743
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.48
ACD/KOC (pH 5.5): 694.33
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.48
ACD/KOC (pH 7.4): 694.33
Polar Surface Area: 109 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 255.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  20.44
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -14.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2813
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8919  (months      )
   Biowin4 (Primary Survey Model) :   3.2070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5563
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0868
 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):  4.23E-008 Pa (3.17E-010 mm Hg)
  Log Koa (Koawin est  ): 16.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71 
       Octanol/air (Koa) model:  8.51E+003 
   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 =  30.0940 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.265 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    :  5.428E+005
      Log Koc:  5.735 

 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 = 0.928 (BCF = 8.468)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+013  hours   (5.346E+011 days)
    Half-Life from Model Lake :   1.4E+014  hours   (5.832E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       2.9e-006        8.53         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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