ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-4-methoxybenzamide | C16H21NO2

N-[2-(1-Cyclohexen-1-yl)ethyl]-4-methoxybenzamide

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID319058

More details:






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

303-800-0 [EINECS]
Benzamide, N-[2-(1-cyclohexen-1-yl)ethyl]-4-methoxy- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-methoxybenzamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-4-méthoxybenzamide [French] [ACD/IUPAC Name]
94230-88-3 [RN]
AC1L7EJH
AGN-PC-0JQEGE
C16H21NO2
MFCD01971224
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12345147 [DBID]
MLS000676902 [DBID]
NCI60_005973 [DBID]
NSC620194 [DBID]
SMR000271095 [DBID]
TimTec1_002830 [DBID]
ZINC00068687 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.2±26.8 °C
Index of Refraction: 1.539
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 540.60
ACD/KOC (pH 5.5): 3146.27
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 540.60
ACD/KOC (pH 7.4): 3146.27
Polar Surface Area: 38 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 244.1±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  3.314
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -7.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9661
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.3967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5167
 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):  0.000363 Pa (2.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00827 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.23 
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8152 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 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): 0.314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3952
      Log Koc:  3.597 

 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 = 2.728 (BCF = 534)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.852E+005  hours   (4.105E+004 days)
    Half-Life from Model Lake : 1.075E+007  hours   (4.478E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00623         0.489        1000       
   Water     11.8            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  7.91            8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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