Found 444 results

Search term: MF = 'C_{15}H_{10}Cl_{2}N_{4}O_{2}'
ChemSpider 2D Image | 5-(Dichloromethyl)-3-(4-nitrophenyl)-1-phenyl-1H-1,2,4-triazole | C15H10Cl2N4O2

5-(Dichloromethyl)-3-(4-nitrophenyl)-1-phenyl-1H-1,2,4-triazole

  • Molecular FormulaC15H10Cl2N4O2
  • Average mass349.172 Da
  • Monoisotopic mass348.018066 Da
  • ChemSpider ID796228

More details:

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

1H-1,2,4-Triazole, 5-(dichloromethyl)-3-(4-nitrophenyl)-1-phenyl- [ACD/Index Name]
5-(Dichlormethyl)-3-(4-nitrophenyl)-1-phenyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-(Dichloromethyl)-3-(4-nitrophenyl)-1-phenyl-1H-1,2,4-triazole [ACD/IUPAC Name]
5-(Dichlorométhyl)-3-(4-nitrophényl)-1-phényl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
5-(dichloromethyl)-3-(4-nitrophenyl)-1-phenyl-1,2,4-triazole
59455-87-7 [RN]
AC1LIU35
AGN-PC-0JXY7H
AKOS003613337
MCULE-2861713931
More...

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

ZINC00494814 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 534.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.1±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 89.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1656.33
    ACD/KOC (pH 5.5): 7012.35
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1656.33
    ACD/KOC (pH 7.4): 7012.35
    Polar Surface Area: 77 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 232.7±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-010  (Modified Grain method)
    Subcooled liquid VP: 5.75E-008 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):  2.3
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2635 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1816
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9336  (months      )
   Biowin4 (Primary Survey Model) :   3.0392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4479
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0149
 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):  7.67E-006 Pa (5.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  97.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1908 E-12 cm3/molecule-sec
      Half-Life =     2.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.443E+005
      Log Koc:  5.872 

 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 = 2.046 (BCF = 111.1)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.757E+009  hours   (1.982E+008 days)
    Half-Life from Model Lake : 5.189E+010  hours   (2.162E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       2.43e-005       61.2         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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