ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-3,4,5-trimethoxybenzamide | C18H25NO4

N-[2-(1-Cyclohexen-1-yl)ethyl]-3,4,5-trimethoxybenzamide

  • Molecular FormulaC18H25NO4
  • Average mass319.395 Da
  • Monoisotopic mass319.178345 Da
  • ChemSpider ID637507

More details:






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

Benzamide, N-[2-(1-cyclohexen-1-yl)ethyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
356529-33-4 [RN]
AC1LE3XK
AGN-PC-0JVKM2
ARONIS000166
CHEMBL1389323
DBECRNOLHVXGLW-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13035251 [DBID]
MLS000111313 [DBID]
SMR000107238 [DBID]
ZINC00142054 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.3±28.7 °C
Index of Refraction: 1.527
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.49
ACD/KOC (pH 5.5): 1491.24
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.49
ACD/KOC (pH 7.4): 1491.24
Polar Surface Area: 57 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 292.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  4.574
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2014
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6758
   Biowin6 (MITI Non-Linear Model):   0.5722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1289
 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):  2.44E-005 Pa (1.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.816 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3404 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 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): 0.862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9175
      Log Koc:  3.963 

 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 = 2.289 (BCF = 194.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+008  hours   (1.301E+007 days)
    Half-Life from Model Lake : 3.407E+009  hours   (1.42E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000177        0.432        1000       
   Water     11.2            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.99            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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