ChemSpider 2D Image | 2-(3,5-DICHLORO-4-(4-CHLOROBENZYL)PHENYL)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE | C16H10Cl3N3O2

2-(3,5-DICHLORO-4-(4-CHLOROBENZYL)PHENYL)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE

  • Molecular FormulaC16H10Cl3N3O2
  • Average mass382.629 Da
  • Monoisotopic mass380.983856 Da
  • ChemSpider ID13618373

More details:

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

1,2,4-Triazine-3,5(2H,4H)-dione, 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]- [ACD/Index Name]
133648-80-3 [RN]
2-(3,5-DICHLORO-4-(4-CHLOROBENZYL)PHENYL)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE
2-[3,5-Dichlor-4-(4-chlorbenzyl)phenyl]-1,2,4-triazin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
2-[3,5-Dichloro-4-(4-chlorobenzyl)phenyl]-1,2,4-triazine-3,5(2H,4H)-dione [ACD/IUPAC Name]
2-[3,5-Dichloro-4-(4-chlorobenzyl)phényl]-1,2,4-triazine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
1,2,4-TRIAZINE-3,5(2H,4H)-DIONE,2-[3,5-DICHLORO-4-[(4-CHLOROPHENYL)METHYL]PHENYL]-
2-[3,5-dichloro-4-(4-chlorobenzyl)phenyl]-1,2,4-triazine-3,5-quinone
2-[3,5-Dichloro-4-(4-chloro-benzyl)-phenyl]-2H-[1,2,4]triazine-3,5-dione
2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5(2h,4h)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N435530P73 [DBID]
UNII:N435530P73 [DBID]
UNII-N435530P73 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 94.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 990.29
    ACD/KOC (pH 5.5): 4507.11
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 63.94
    ACD/KOC (pH 7.4): 291.03
    Polar Surface Area: 62 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 247.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  0.6612
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.691E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -7.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0728
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6589  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7311  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4016
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0257
 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):  5.55E-009 Pa (4.16E-011 mm Hg)
  Log Koa (Koawin est  ): 12.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  541 
       Octanol/air (Koa) model:  0.443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5459 E-12 cm3/molecule-sec
      Half-Life =     0.853 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.231 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    :  1.561E+004
      Log Koc:  4.193 

 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 = 2.702 (BCF = 503.2)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+006  hours   (1.337E+005 days)
    Half-Life from Model Lake :   3.5E+007  hours   (1.458E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0718          20.5         1000       
   Water     4.66            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  5.84            3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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