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Search term: MF = 'C_{20}H_{31}NO'

ChemSpider 2D Image | N-(2,3-Dimethylphenyl)-4-pentylcyclohexanecarboxamide | C20H31NO

N-(2,3-Dimethylphenyl)-4-pentylcyclohexanecarboxamide

  • Molecular FormulaC20H31NO
  • Average mass301.466 Da
  • Monoisotopic mass301.240570 Da
  • ChemSpider ID3033929

More details:






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

Cyclohexanecarboxamide, N-(2,3-dimethylphenyl)-4-pentyl- [ACD/Index Name]
N-(2,3-Dimethylphenyl)-4-pentylcyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-4-pentylcyclohexanecarboxamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-4-pentylcyclohexanecarboxamide [French] [ACD/IUPAC Name]
866137-29-3 [RN]
MFCD03305834 [MDL number]
N-(2,3-dimethylphenyl)-4-pentylcyclohexane-1-carboxamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 446.4±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 275.9±5.1 °C
    Index of Refraction: 1.531
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.68
    ACD/LogD (pH 5.5): 6.51
    ACD/BCF (pH 5.5): 52673.93
    ACD/KOC (pH 5.5): 83424.16
    ACD/LogD (pH 7.4): 6.51
    ACD/BCF (pH 7.4): 52677.35
    ACD/KOC (pH 7.4): 83429.56
    Polar Surface Area: 29 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 304.7±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) =  6.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  446.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  179.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
        Subcooled liquid VP: 5.84E-007 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):  0.05191
           log Kow used: 6.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.043753 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.63E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.093E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.28  (KowWin est)
      Log Kaw used:  -5.638  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.918
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0319
       Biowin2 (Non-Linear Model)     :   0.9881
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6274  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7502  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3513
       Biowin6 (MITI Non-Linear Model):   0.1310
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4561
     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):  7.79E-005 Pa (5.84E-007 mm Hg)
      Log Koa (Koawin est  ): 11.918
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0385 
           Octanol/air (Koa) model:  0.203 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.582 
           Mackay model           :  0.755 
           Octanol/air (Koa) model:  0.942 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  63.1611 E-12 cm3/molecule-sec
          Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.032 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.77E+004
          Log Koc:  4.679 
    
     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 = 4.138 (BCF = 1.373e+004)
           log Kow used: 6.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.806E+004  hours   (752.4 days)
        Half-Life from Model Lake : 1.971E+005  hours   (8214 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.04  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.27  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       0.0541          4.06         1000       
       Water     3.02            900          1000       
       Soil      34.8            1.8e+003     1000       
       Sediment  62.1            8.1e+003     0          
         Persistence Time: 2.85e+003 hr
    
    
    
    
                        

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