Found 72 results

Search term: MF = 'C_{21}H_{15}Cl_{2}N_{3}'
ChemSpider 2D Image | 4-(3,4-Dichlorobenzyl)-3,5-diphenyl-4H-1,2,4-triazole | C21H15Cl2N3

4-(3,4-Dichlorobenzyl)-3,5-diphenyl-4H-1,2,4-triazole

  • Molecular FormulaC21H15Cl2N3
  • Average mass380.270 Da
  • Monoisotopic mass379.064301 Da
  • ChemSpider ID4101749

More details:

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

4-(3,4-Dichlorbenzyl)-3,5-diphenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4-(3,4-Dichlorobenzyl)-3,5-diphenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
4-(3,4-Dichlorobenzyl)-3,5-diphényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 4-[(3,4-dichlorophenyl)methyl]-3,5-diphenyl- [ACD/Index Name]
4-(3,4-Dichloro-benzyl)-3,5-diphenyl-4H-[1,2,4]triazole
4-[(3,4-dichlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole

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

A3627/0153856 [DBID]
ZINC04697957 [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: 575.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 108.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21208.10
ACD/KOC (pH 5.5): 43498.33
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21212.13
ACD/KOC (pH 7.4): 43506.59
Polar Surface Area: 31 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 295.3±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-011  (Modified Grain method)
    Subcooled liquid VP: 9.77E-009 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):  0.01654
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -6.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4578
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9896  (months      )
   Biowin4 (Primary Survey Model) :   2.9782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3557
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7800
 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):  1.3E-006 Pa (9.77E-009 mm Hg)
  Log Koa (Koawin est  ): 12.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8038 E-12 cm3/molecule-sec
      Half-Life =     1.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.438E+007
      Log Koc:  7.387 

 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 = 4.159 (BCF = 1.442e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+005  hours   (5584 days)
    Half-Life from Model Lake : 1.462E+006  hours   (6.092E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.104           29.2         1000       
   Water     2.01            1.44e+003    1000       
   Soil      40.8            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

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