ChemSpider 2D Image | N-[(1R)-1-(Adamantan-1-yl)propyl]cyclohexanecarboxamide | C20H33NO

N-[(1R)-1-(Adamantan-1-yl)propyl]cyclohexanecarboxamide

  • Molecular FormulaC20H33NO
  • Average mass303.482 Da
  • Monoisotopic mass303.256226 Da
  • ChemSpider ID5640042

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

Cyclohexanecarboxamide, N-[(1R)-1-tricyclo[3.3.1.13,7]dec-1-ylpropyl]- [ACD/Index Name]
N-[(1R)-1-(Adamantan-1-yl)propyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[(1R)-1-(Adamantan-1-yl)propyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[(1R)-1-(Adamantan-1-yl)propyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]

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

ZINC04650984 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 285.9±4.5 °C
Index of Refraction: 1.536
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2924.02
ACD/KOC (pH 5.5): 10532.78
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2924.02
ACD/KOC (pH 7.4): 10532.79
Polar Surface Area: 29 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 287.8±3.0 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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.08137
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.807E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -5.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6293
   Biowin2 (Non-Linear Model)     :   0.4176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2694
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4478
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 11.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.0573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5595 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.334E+005
      Log Koc:  5.368 

 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 = 3.951 (BCF = 8931)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8871  hours   (369.6 days)
    Half-Life from Model Lake : 9.692E+004  hours   (4038 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.0707          4.79         1000       
   Water     3.79            900          1000       
   Soil      37.2            1.8e+003     1000       
   Sediment  58.9            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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