Found 30 results

Search term: MF = 'C_{21}H_{15}Cl_{3}N_{4}O_{3}'
ChemSpider 2D Image | N-[2-(3-Chloro-4-methoxyphenyl)-2H-benzotriazol-5-yl]-2-(2,4-dichlorophenoxy)acetamide | C21H15Cl3N4O3

N-[2-(3-Chloro-4-methoxyphenyl)-2H-benzotriazol-5-yl]-2-(2,4-dichlorophenoxy)acetamide

  • Molecular FormulaC21H15Cl3N4O3
  • Average mass477.728 Da
  • Monoisotopic mass476.020966 Da
  • ChemSpider ID21304833

More details:

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

Acetamide, N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-(2,4-dichlorophenoxy)- [ACD/Index Name]
N-[2-(3-Chlor-4-methoxyphenyl)-2H-benzotriazol-5-yl]-2-(2,4-dichlorphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(3-Chloro-4-methoxyphenyl)-2H-benzotriazol-5-yl]-2-(2,4-dichlorophenoxy)acetamide [ACD/IUPAC Name]
N-[2-(3-Chloro-4-méthoxyphényl)-2H-benzotriazol-5-yl]-2-(2,4-dichlorophénoxy)acétamide [French] [ACD/IUPAC Name]

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: 1.674
Molar Refractivity: 119.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10980.53
ACD/KOC (pH 5.5): 27155.98
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10977.25
ACD/KOC (pH 7.4): 27147.88
Polar Surface Area: 78 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 318.6±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-015  (Modified Grain method)
    Subcooled liquid VP: 4.69E-012 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):  0.01149
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.841E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -16.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4468
   Biowin2 (Non-Linear Model)     :   0.0670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3532  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4950
 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):  6.25E-010 Pa (4.69E-012 mm Hg)
  Log Koa (Koawin est  ): 22.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E+003 
       Octanol/air (Koa) model:  8.04E+009 
   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 =  17.7892 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.215 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    :  2.889E+006
      Log Koc:  6.461 

 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 = 3.751 (BCF = 5639)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+015  hours   (1.185E+014 days)
    Half-Life from Model Lake : 3.102E+016  hours   (1.293E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       1.91e-007       14.4         1000       
   Water     1.49            4.32e+003    1000       
   Soil      64.6            8.64e+003    1000       
   Sediment  33.9            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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