ChemSpider 2D Image | MFCD00194286 | C17H21NO

MFCD00194286

  • Molecular FormulaC17H21NO
  • Average mass255.355 Da
  • Monoisotopic mass255.162308 Da
  • ChemSpider ID27325

More details:

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

19026-84-7 [RN]
Benzamide, N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
MFCD00194286
MFCD02728988
N-(1-ADAMANTYL)BENZENECARBOXIMIDIC ACID
N-(Adamantan-1-yl)benzamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)benzamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)benzamide [French] [ACD/IUPAC Name]
N1-(1-adamantyl)benzamide
N-1-adamantylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211783 [DBID]
AIDS-211783 [DBID]
BAS 03018036 [DBID]
BIM-0049034.P001 [DBID]
BRN 2809387 [DBID]
CBMicro_049122 [DBID]
ZINC04134975 [DBID]
ZINC04321848 [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: 442.9±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 268.4±5.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 75.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 437.34
    ACD/KOC (pH 5.5): 2703.34
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 437.34
    ACD/KOC (pH 7.4): 2703.34
    Polar Surface Area: 29 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 47.2±5.0 dyne/cm
    Molar Volume: 221.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  4.975
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -6.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.8956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3435
   Biowin6 (MITI Non-Linear Model):   0.1268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9267
 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):  0.000713 Pa (5.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5860 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3206
      Log Koc:  3.506 

 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 = 2.589 (BCF = 387.8)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+005  hours   (7300 days)
    Half-Life from Model Lake : 1.911E+006  hours   (7.965E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0391          9.66         1000       
   Water     11.1            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  4.93            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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