ChemSpider 2D Image | 2-[4-(2-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)-1-piperazinyl]-N-(2,6-dimethylphenyl)acetamide | C30H42N4O2

2-[4-(2-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)-1-piperazinyl]-N-(2,6-dimethylphenyl)acetamide

  • Molecular FormulaC30H42N4O2
  • Average mass490.680 Da
  • Monoisotopic mass490.330780 Da
  • ChemSpider ID10940287

More details:

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

1-Piperazineacetamide, 4-[2-[1-[2-(1-cyclohexen-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
2-[4-(2-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)-1-piperazinyl]-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(2-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)-1-piperazinyl]-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[4-(2-{1-[2-(1-Cyclohexén-1-yl)éthyl]-2,5-diméthyl-1H-pyrrol-3-yl}-2-oxoéthyl)-1-pipérazinyl]-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 669.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.5±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 146.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4557.18
ACD/KOC (pH 5.5): 13393.66
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5958.97
ACD/KOC (pH 7.4): 17513.56
Polar Surface Area: 58 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 429.1±7.0 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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-015  (Modified Grain method)
    Subcooled liquid VP: 2.33E-012 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):  0.01472
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.854 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -15.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5391
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4729  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1126
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.0719
 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):  3.11E-010 Pa (2.33E-012 mm Hg)
  Log Koa (Koawin est  ): 21.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+003 
       Octanol/air (Koa) model:  2.61E+008 
   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 = 449.6685 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.126 Min
   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    :  1.768E+006
      Log Koc:  6.248 

 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 = 2.740 (BCF = 549.3)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+014  hours   (6.472E+012 days)
    Half-Life from Model Lake : 1.694E+015  hours   (7.06E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       7.9e-006        0.302        1000       
   Water     1.86            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  28.7            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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