ChemSpider 2D Image | MFCD00180684 | C17H20ClNO

MFCD00180684

  • Molecular FormulaC17H20ClNO
  • Average mass289.800 Da
  • Monoisotopic mass289.123352 Da
  • ChemSpider ID4349100

More details:

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

Benzamide, 2-chloro-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
MFCD00180684
N-(1-adamantyl)-2-chlorobenzamide
N-(Adamantan-1-yl)-2-chlorbenzamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-chlorobenzamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-chlorobenzamide [French] [ACD/IUPAC Name]
2-chloro-N-(tricyclo[3.3.1.13,7]dec-1-yl)benzamide
57277-43-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL407751/
N-((3s,5s,7s)-adamantan-1-yl)-2-chlorobenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_000958 [DBID]
ZINC04529130 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 439.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.4±24.0 °C
    Index of Refraction: 1.607
    Molar Refractivity: 80.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 807.96
    ACD/KOC (pH 5.5): 4194.81
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 807.96
    ACD/KOC (pH 7.4): 4194.81
    Polar Surface Area: 29 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 49.9±5.0 dyne/cm
    Molar Volume: 232.0±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.86E-006 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):  0.8924
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -6.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4534
   Biowin2 (Non-Linear Model)     :   0.1040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0858  (months      )
   Biowin4 (Primary Survey Model) :   3.3163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2389
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4517
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0589 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5300
      Log Koc:  3.724 

 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 = 3.085 (BCF = 1216)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.523E+005  hours   (1.051E+004 days)
    Half-Life from Model Lake : 2.753E+006  hours   (1.147E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0214          9.85         1000       
   Water     6.79            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.4            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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