ChemSpider 2D Image | N-Cycloheptyl-3-[(2,4-dichlorophenoxy)methyl]benzamide | C21H23Cl2NO2

N-Cycloheptyl-3-[(2,4-dichlorophenoxy)methyl]benzamide

  • Molecular FormulaC21H23Cl2NO2
  • Average mass392.319 Da
  • Monoisotopic mass391.110596 Da
  • ChemSpider ID3338429

More details:






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

Benzamide, N-cycloheptyl-3-[(2,4-dichlorophenoxy)methyl]- [ACD/Index Name]
N-Cycloheptyl-3-[(2,4-dichlorophenoxy)methyl]benzamide [ACD/IUPAC Name]
N-Cycloheptyl-3-[(2,4-dichlorophénoxy)méthyl]benzamide [French] [ACD/IUPAC Name]
N-Cycloheptyl-3-[(2,4-dichlorphenoxy)methyl]benzamid [German] [ACD/IUPAC Name]
445284-54-8 [RN]
AC1N49IW
AGN-PC-0L5RWA
AKOS005640261
FZUFSHZZLNLJEA-UHFFFAOYSA-N
MCULE-6687287961
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15252353 [DBID]
ZINC02751785 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 548.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 106.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 6.12
    ACD/BCF (pH 5.5): 26301.76
    ACD/KOC (pH 5.5): 50746.96
    ACD/LogD (pH 7.4): 6.12
    ACD/BCF (pH 7.4): 26301.76
    ACD/KOC (pH 7.4): 50746.96
    Polar Surface Area: 38 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 51.3±5.0 dyne/cm
    Molar Volume: 311.1±5.0 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) =  7.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  526.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.05E-011  (Modified Grain method)
        Subcooled liquid VP: 5.66E-009 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):  0.003306
           log Kow used: 7.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.020181 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.08E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.324E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.04  (KowWin est)
      Log Kaw used:  -8.900  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.940
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5380
       Biowin2 (Non-Linear Model)     :   0.1606
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8066  (months      )
       Biowin4 (Primary Survey Model) :   3.2336  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0118
       Biowin6 (MITI Non-Linear Model):   0.0065
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7143
     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):  7.55E-007 Pa (5.66E-009 mm Hg)
      Log Koa (Koawin est  ): 15.940
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.98 
           Octanol/air (Koa) model:  2.14E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  35.7080 E-12 cm3/molecule-sec
          Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.594 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.629E+004
          Log Koc:  4.665 
    
     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 = 4.752 (BCF = 5.648e+004)
           log Kow used: 7.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.765E+007  hours   (1.569E+006 days)
        Half-Life from Model Lake : 4.108E+008  hours   (1.711E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.86  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.08  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       0.0121          7.19         1000       
       Water     1.33            1.44e+003    1000       
       Soil      40.7            2.88e+003    1000       
       Sediment  57.9            1.3e+004     0          
         Persistence Time: 5.77e+003 hr
    
    
    
    
                        

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