ChemSpider 2D Image | 3-Chloro-N-cyclohexyl-1-adamantanecarboxamide | C17H26ClNO

3-Chloro-N-cyclohexyl-1-adamantanecarboxamide

  • Molecular FormulaC17H26ClNO
  • Average mass295.847 Da
  • Monoisotopic mass295.170288 Da
  • ChemSpider ID3797363

More details:






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

3-Chlor-N-cyclohexyl-1-adamantancarboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-cyclohexyl-1-adamantanecarboxamide [ACD/IUPAC Name]
3-Chloro-N-cyclohexyl-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, 3-chloro-N-cyclohexyl- [ACD/Index Name]

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

IFLab1_000215 [DBID]
IFLab2_000113 [DBID]
MLS000418400 [DBID]
SMR000264921 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.4±22.9 °C
Index of Refraction: 1.557
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 621.19
ACD/KOC (pH 5.5): 3475.31
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 621.19
ACD/KOC (pH 7.4): 3475.31
Polar Surface Area: 29 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 252.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  0.9239
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.899E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -6.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3376
   Biowin2 (Non-Linear Model)     :   0.0219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8937  (months      )
   Biowin4 (Primary Survey Model) :   3.2188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3492
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6167
 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):  0.000604 Pa (4.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00497 
       Octanol/air (Koa) model:  0.0251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1331 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+004
      Log Koc:  4.079 

 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 = 3.040 (BCF = 1096)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.821E+004  hours   (2426 days)
    Half-Life from Model Lake : 6.352E+005  hours   (2.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0477          5.33         1000       
   Water     8.01            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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