ChemSpider 2D Image | N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-4-[(2,5-dichlorophenoxy)methyl]benzamide | C27H27Cl2N3O2

N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-4-[(2,5-dichlorophenoxy)methyl]benzamide

  • Molecular FormulaC27H27Cl2N3O2
  • Average mass496.428 Da
  • Monoisotopic mass495.148041 Da
  • ChemSpider ID4221234

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

Benzamide, 4-[(2,5-dichlorophenoxy)methyl]-N-(1-tricyclo[3.3.1.13,7]dec-1-yl-1H-pyrazol-3-yl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-4-[(2,5-dichlorophenoxy)methyl]benzamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-4-[(2,5-dichlorophénoxy)méthyl]benzamide [French] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-4-[(2,5-dichlorphenoxy)methyl]benzamid [German] [ACD/IUPAC Name]
4-[(2,5-dichlorophenoxy)methyl]-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-pyrazol-3-yl]benzamide
512810-29-6 [RN]
N-(1-Adamantan-1-yl-1H-pyrazol-3-yl)-4-(2,5-dichloro-phenoxymethyl)-benzamide
N-(1-adamantanylpyrazol-3-yl){4-[(2,5-dichlorophenoxy)methyl]phenyl}carboxamide
N-[1-(1-adamantyl)-1H-pyrazol-3-yl]-4-[(2,5-dichlorophenoxy)methyl]benzamide
N-[1-(1-adamantyl)pyrazol-3-yl]-4-[(2,5-dichlorophenoxy)methyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41170513 [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: 595.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±30.1 °C
    Index of Refraction: 1.706
    Molar Refractivity: 133.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.99
    ACD/LogD (pH 5.5): 6.51
    ACD/BCF (pH 5.5): 52036.45
    ACD/KOC (pH 5.5): 82667.55
    ACD/LogD (pH 7.4): 6.51
    ACD/BCF (pH 7.4): 52111.12
    ACD/KOC (pH 7.4): 82786.17
    Polar Surface Area: 56 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 343.7±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-014  (Modified Grain method)
    Subcooled liquid VP: 9.84E-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):  0.000323
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6657e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3045
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3645  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1890
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1605
 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):  1.31E-009 Pa (9.84E-012 mm Hg)
  Log Koa (Koawin est  ): 19.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+003 
       Octanol/air (Koa) model:  3.37E+006 
   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 = 225.0059 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 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    :  6.127E+005
      Log Koc:  5.787 

 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 = 4.183 (BCF = 1.525e+004)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+010  hours   (1.057E+009 days)
    Half-Life from Model Lake : 2.769E+011  hours   (1.154E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00304         1.14         1000       
   Water     0.715           4.32e+003    1000       
   Soil      45              8.64e+003    1000       
   Sediment  54.3            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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