ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(2-methyl-2-propanyl)benzamide | C19H27NO

N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID727147

More details:






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

Benzamide, N-[2-(1-cyclohexen-1-yl)ethyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-(2-cyclohex-1-enylethyl)carboxamide
4-(tert-butyl)-N-[2-(1-cyclohexen-1-yl)ethyl]benzamide
444068-45-5 [RN]
4-tert-butyl-N-(2-cyclohex-1-en-1-ylethyl)benzamide
4-tert-Butyl-N-(2-cyclohex-1-enyl-ethyl)-benzamide
4-tert-butyl-N-[2-(1-cyclohexen-1-yl)ethyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/13028643 [DBID]
ZINC00357427 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 436.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 268.5±10.6 °C
Index of Refraction: 1.527
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4981.69
ACD/KOC (pH 5.5): 15423.21
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4981.69
ACD/KOC (pH 7.4): 15423.21
Polar Surface Area: 29 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 286.7±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):  431.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.06463
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.499E-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:  -5.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.4809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2753
   Biowin6 (MITI Non-Linear Model):   0.1133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1881
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8005 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.963E+004
      Log Koc:  4.598 

 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 = 4.136 (BCF = 1.366e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+004  hours   (986.1 days)
    Half-Life from Model Lake : 2.583E+005  hours   (1.076E+004 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       0.00854         0.504        1000       
   Water     3.12            900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  64.1            8.1e+003     0          
     Persistence Time: 2.72e+003 hr




                    

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