ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-[4-(pentyloxy)phenyl]ethanediamide | C21H30N2O3

N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-[4-(pentyloxy)phenyl]ethanediamide

  • Molecular FormulaC21H30N2O3
  • Average mass358.474 Da
  • Monoisotopic mass358.225647 Da
  • ChemSpider ID2541350

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

Ethanediamide, N1-[2-(1-cyclohexen-1-yl)ethyl]-N2-[4-(pentyloxy)phenyl]- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-[4-(pentyloxy)phenyl]ethandiamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-[4-(pentyloxy)phenyl]ethanediamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-N'-[4-(pentyloxy)phényl]éthanediamide [French] [ACD/IUPAC Name]
312523-09-4 [RN]
N'-(2-cyclohex-1-enylethyl)-N-(4-pentyloxyphenyl)ethane-1,2-diamide
N-(2-Cyclohex-1-enyl-ethyl)-N'-(4-pentyloxy-phenyl)-oxalamide
N-[2-(cyclohex-1-en-1-yl)ethyl]-N'-[4-(pentyloxy)phenyl]ethanediamide
N-[2-(cyclohexen-1-yl)ethyl]-N'-(4-pentoxyphenyl)oxamide
N`-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-N-[4-(PENTYLOXY)PHENYL]ETHANEDIAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1997/0083856 [DBID]
MLS000519493 [DBID]
SMR000129912 [DBID]
ZINC03668836 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.552
    Molar Refractivity: 103.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2349.59
    ACD/KOC (pH 5.5): 9006.37
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2348.57
    ACD/KOC (pH 7.4): 9002.48
    Polar Surface Area: 67 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 325.3±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-012  (Modified Grain method)
    Subcooled liquid VP: 3.47E-010 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):  0.1124
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.623E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2375
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5388  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0876  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5090
   Biowin6 (MITI Non-Linear Model):   0.3369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2983
 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):  4.63E-008 Pa (3.47E-010 mm Hg)
  Log Koa (Koawin est  ): 14.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.8 
       Octanol/air (Koa) model:  157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0400 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2657
      Log Koc:  3.424 

 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 = 3.529 (BCF = 3378)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.394E+007  hours   (3.914E+006 days)
    Half-Life from Model Lake : 1.025E+009  hours   (4.27E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.011           0.462        1000       
   Water     7.23            900          1000       
   Soil      47.4            1.8e+003     1000       
   Sediment  45.3            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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