ChemSpider 2D Image | N,N'-1,4-Butanediylbis(3-cyclopentylpropanamide) | C20H36N2O2

N,N'-1,4-Butanediylbis(3-cyclopentylpropanamide)

  • Molecular FormulaC20H36N2O2
  • Average mass336.512 Da
  • Monoisotopic mass336.277679 Da
  • ChemSpider ID2205184

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

Cyclopentanepropanamide, N,N'-1,4-butanediylbis- [ACD/Index Name]
N,N'-1,4-Butandiylbis(3-cyclopentylpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,4-Butanediylbis(3-cyclopentylpropanamide) [ACD/IUPAC Name]
N,N'-1,4-Butanediylbis(3-cyclopentylpropanamide) [French] [ACD/IUPAC Name]
3-CYCLOPENTYL-N-[4-(3-CYCLOPENTYLPROPANAMIDO)BUTYL]PROPANAMIDE
3-cyclopentyl-N-[4-(3-cyclopentylpropanoylamino)butyl]propanamide
3-Cyclopentyl-N-[4-(3-cyclopentyl-propionylamino)-butyl]-propionamide
3-cyclopentyl-N-{4-[(3-cyclopentylpropanoyl)amino]butyl}propanamide
547719-73-3 [RN]
AC1MG7WQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40351713 [DBID]
ZINC04646789 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 580.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 188.3±25.5 °C
    Index of Refraction: 1.496
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 493.46
    ACD/KOC (pH 5.5): 2947.34
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 493.46
    ACD/KOC (pH 7.4): 2947.35
    Polar Surface Area: 58 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 335.0±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) =  4.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  535.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  228.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.26E-011  (Modified Grain method)
        Subcooled liquid VP: 3.51E-009 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):  0.6306
           log Kow used: 4.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  36.519 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.77E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.587E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.77  (KowWin est)
      Log Kaw used:  -8.140  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.910
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0076
       Biowin2 (Non-Linear Model)     :   0.9737
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3471  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7731  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5423
       Biowin6 (MITI Non-Linear Model):   0.4138
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9730
     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):  4.68E-007 Pa (3.51E-009 mm Hg)
      Log Koa (Koawin est  ): 12.910
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.41 
           Octanol/air (Koa) model:  2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.7862 E-12 cm3/molecule-sec
          Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.803 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.851E+004
          Log Koc:  4.993 
    
     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 = 1.973 (BCF = 93.92)
           log Kow used: 4.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.068E+006  hours   (2.528E+005 days)
        Half-Life from Model Lake :  6.62E+007  hours   (2.758E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              69.10  percent
        Total biodegradation:        0.62  percent
        Total sludge adsorption:    68.48  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       0.108           5.61         1000       
       Water     11.6            900          1000       
       Soil      72.3            1.8e+003     1000       
       Sediment  16              8.1e+003     0          
         Persistence Time: 1.55e+003 hr
    
    
    
    
                        

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