ChemSpider 2D Image | 2-[(6-Chloro-1H-benzotriazol-1-yl)oxy]-N-(2-methylcyclohexyl)acetamide | C15H19ClN4O2

2-[(6-Chloro-1H-benzotriazol-1-yl)oxy]-N-(2-methylcyclohexyl)acetamide

  • Molecular FormulaC15H19ClN4O2
  • Average mass322.790 Da
  • Monoisotopic mass322.119659 Da
  • ChemSpider ID4067429

More details:






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

2-[(6-Chlor-1H-benzotriazol-1-yl)oxy]-N-(2-methylcyclohexyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-1H-benzotriazol-1-yl)oxy]-N-(2-methylcyclohexyl)acetamide [ACD/IUPAC Name]
2-[(6-Chloro-1H-benzotriazol-1-yl)oxy]-N-(2-méthylcyclohexyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-chloro-1H-1,2,3-benzotriazol-1-yl)oxy]-N-(2-methylcyclohexyl)- [ACD/Index Name]

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

MLS000566395 [DBID]
SMR000153552 [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: 1.665
Molar Refractivity: 83.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.47
ACD/KOC (pH 5.5): 1377.25
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.47
ACD/KOC (pH 7.4): 1377.25
Polar Surface Area: 69 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 225.7±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-010  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  69.58
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1187.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6216
   Biowin2 (Non-Linear Model)     :   0.2892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2250  (months      )
   Biowin4 (Primary Survey Model) :   3.4221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0629
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8751
 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):  5.76E-006 Pa (4.32E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.521 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2646 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395E+004
      Log Koc:  4.643 

 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 = 1.205 (BCF = 16.02)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.568E+008  hours   (1.487E+007 days)
    Half-Life from Model Lake : 3.892E+009  hours   (1.622E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.000501        8.21         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

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