ChemSpider 2D Image | N-(6-Chloro-2-phenyl-2H-benzotriazol-5-yl)propanamide | C15H13ClN4O

N-(6-Chloro-2-phenyl-2H-benzotriazol-5-yl)propanamide

  • Molecular FormulaC15H13ClN4O
  • Average mass300.743 Da
  • Monoisotopic mass300.077789 Da
  • ChemSpider ID563312

More details:

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

N-(6-Chlor-2-phenyl-2H-benzotriazol-5-yl)propanamid [German] [ACD/IUPAC Name]
N-(6-Chloro-2-phenyl-2H-benzotriazol-5-yl)propanamide [ACD/IUPAC Name]
N-(6-Chloro-2-phényl-2H-benzotriazol-5-yl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(6-chloro-2-phenyl-2H-1,2,3-benzotriazol-5-yl)- [ACD/Index Name]
642429-47-8 [RN]
AC1LDIAQ
AGN-PC-0JUBM9
CHEMBL1503880
MolPort-000-814-208
N-(6-chloro-2-phenyl-2H-1,2,3-benzotriazol-5-yl)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3931/0167304 [DBID]
BAS 06856027 [DBID]
MLS000027317 [DBID]
SMR000013969 [DBID]
ZINC00571994 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.30
ACD/KOC (pH 5.5): 1686.93
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.30
ACD/KOC (pH 7.4): 1686.90
Polar Surface Area: 60 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 219.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  71.78
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -13.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.7708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0576
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6375
 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):  3.68E-006 Pa (2.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  4.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4454 E-12 cm3/molecule-sec
      Half-Life =     1.964 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.657E+005
      Log Koc:  5.219 

 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 = 1.310 (BCF = 20.4)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.689E+012  hours   (7.039E+010 days)
    Half-Life from Model Lake : 1.843E+013  hours   (7.679E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.23e-007       47.1         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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