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Search term: ONYLVAXTOOEHMR-UHFFFAOYAK (Found by InChIKey (full match))

ChemSpider 2D Image | 4-(4-Chlorophenyl)-5-(1-phenyl-1H-tetrazol-5-yl)-2-(3-pyridinyl)pyrimidine | C22H14ClN7

4-(4-Chlorophenyl)-5-(1-phenyl-1H-tetrazol-5-yl)-2-(3-pyridinyl)pyrimidine

  • Molecular FormulaC22H14ClN7
  • Average mass411.846 Da
  • Monoisotopic mass411.099915 Da
  • ChemSpider ID2103922

More details:






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

4-(4-chlorophenyl)-5-(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)-2-(3-pyridyl)pyrimidine
4-(4-Chlorophenyl)-5-(1-phenyl-1H-tetrazol-5-yl)-2-(3-pyridinyl)pyrimidine [ACD/IUPAC Name]
4-(4-Chlorophényl)-5-(1-phényl-1H-tétrazol-5-yl)-2-(3-pyridinyl)pyrimidine [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-5-(1-phenyl-1H-tetrazol-5-yl)-2-(3-pyridinyl)pyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4-(4-chlorophenyl)-5-(1-phenyl-1H-tetrazol-5-yl)-2-(3-pyridinyl)- [ACD/Index Name]
279691-50-8 [RN]
4-(4-chlorophenyl)-5-(1-phenyl-1H-tetraazol-5-yl)-2-(3-pyridinyl)pyrimidine
4-(4-chlorophenyl)-5-(1-phenyltetrazol-5-yl)-2-pyridin-3-ylpyrimidine
5-[4-(4-chlorophenyl)-2-(3-pyridyl)pyrimidin-5-yl]-1-phenyl-1,2,3,4-tetraazole
AC1MCTRW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01041282 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.8±32.9 °C
Index of Refraction: 1.742
Molar Refractivity: 118.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 224.87
ACD/KOC (pH 5.5): 1679.25
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.88
ACD/KOC (pH 7.4): 1679.34
Polar Surface Area: 82 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 292.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-014  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  9.018
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.219E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -16.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3426
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8903  (months      )
   Biowin4 (Primary Survey Model) :   3.0743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4254
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0430
 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):  4.13E-009 Pa (3.1E-011 mm Hg)
  Log Koa (Koawin est  ): 19.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  726 
       Octanol/air (Koa) model:  8.63E+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 =   5.3726 E-12 cm3/molecule-sec
      Half-Life =     1.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.890 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    :  3.342E+007
      Log Koc:  7.524 

 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 = 1.516 (BCF = 32.78)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.25E+015  hours   (9.377E+013 days)
    Half-Life from Model Lake : 2.455E+016  hours   (1.023E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.45e-007       47.8         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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