ChemSpider 2D Image | MFCD00996287 | C11H21NO

MFCD00996287

  • Molecular FormulaC11H21NO
  • Average mass183.290 Da
  • Monoisotopic mass183.162308 Da
  • ChemSpider ID216091

More details:

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

Cyclohexanecarboxamide, N-(1,1-dimethylethyl)- [ACD/Index Name]
CYCLOHEXANECARBOXYLIC ACID TERT-BUTYLAMIDE
MFCD00996287
N-(2-Methyl-2-propanyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
(3-Aminopropyl)silanetriol [ACD/IUPAC Name]
6941-24-8 [RN]
cyclohexanecarboxylic acid N-t-butylamide
N-(tert-Butyl)cyclohexanecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC60495 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 319.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 189.6±3.7 °C
Index of Refraction: 1.466
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.14
ACD/KOC (pH 5.5): 684.13
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.14
ACD/KOC (pH 7.4): 684.13
Polar Surface Area: 29 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 196.1±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000161  (Modified Grain method)
    Subcooled liquid VP: 0.000762 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):  165.1
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4803.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.352E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4734
   Biowin6 (MITI Non-Linear Model):   0.4086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8654
 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):  0.102 Pa (0.000762 mm Hg)
  Log Koa (Koawin est  ): 8.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-005 
       Octanol/air (Koa) model:  5.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00236 
       Octanol/air (Koa) model:  0.004 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4031 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  745.7
      Log Koc:  2.873 

 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 = 1.560 (BCF = 36.34)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7623  hours   (317.6 days)
    Half-Life from Model Lake : 8.328E+004  hours   (3470 days)

 Removal In Wastewater Treatment:
    Total removal:               5.22  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.298           12           1000       
   Water     17.3            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.345           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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