ChemSpider 2D Image | lotrifen | C16H10ClN3

lotrifen

  • Molecular FormulaC16H10ClN3
  • Average mass279.724 Da
  • Monoisotopic mass279.056335 Da
  • ChemSpider ID62098

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Featured data source



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

[1,2,4]Triazolo[5,1-a]isoquinoline, 2-(4-chlorophenyl)- [ACD/Index Name]
2-(4-Chlorophenyl)-(1,2,4)triazolo[5,1-a]isoquinoline
2-(4-Chlorophényl)[1,2,4]triazolo[5,1-a]isoquinoléine [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)[1,2,4]triazolo[5,1-a]isoquinoline [ACD/IUPAC Name]
2-(4-Chlorphenyl)[1,2,4]triazolo[5,1-a]isochinolin [German] [ACD/IUPAC Name]
2-(p-chlorophenyl)-s-triazolo[5,1-a]isoquinoline
266-394-3 [EINECS]
5624
66535-86-2 [RN]
K6J75G277H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0535459 [DBID]
DL 717 [DBID]
L 12717 [DBID]
L-12717 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 80.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1728.92
ACD/KOC (pH 5.5): 7230.32
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1729.45
ACD/KOC (pH 7.4): 7232.54
Polar Surface Area: 30 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 205.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-009  (Modified Grain method)
    MP  (exp database):  239 deg C
    Subcooled liquid VP: 8.82E-007 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):  0.1706
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -8.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4320
   Biowin2 (Non-Linear Model)     :   0.0484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0317
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  0.000118 Pa (8.82E-007 mm Hg)
  Log Koa (Koawin est  ): 13.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  3.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5888 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.909E+005
      Log Koc:  5.839 

 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 = 2.784 (BCF = 608.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.916E+007  hours   (7.985E+005 days)
    Half-Life from Model Lake : 2.091E+008  hours   (8.71E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00227         24.2         1000       
   Water     9.94            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.98            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

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