ChemSpider 2D Image | N,N'-1,3-Phenylenebis(3-cyclopentylpropanamide) | C22H32N2O2

N,N'-1,3-Phenylenebis(3-cyclopentylpropanamide)

  • Molecular FormulaC22H32N2O2
  • Average mass356.502 Da
  • Monoisotopic mass356.246368 Da
  • ChemSpider ID873138

More details:

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

3-cyclopentyl-N-{3-[(3-cyclopentylpropanoyl)amino]phenyl}propanamide
Cyclopentanepropanamide, N,N'-1,3-phenylenebis- [ACD/Index Name]
N,N'-1,3-Phenylenbis(3-cyclopentylpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Phenylenebis(3-cyclopentylpropanamide) [ACD/IUPAC Name]
N,N'-1,3-Phénylènebis(3-cyclopentylpropanamide) [French] [ACD/IUPAC Name]
3-CYCLOPENTYL-N-[3-(3-CYCLOPENTYLPROPANAMIDO)PHENYL]PROPANAMIDE
3-cyclopentyl-N-[3-(3-cyclopentylpropanoylamino)phenyl]propanamide
3-Cyclopentyl-N-[3-(3-cyclopentyl-propionylamino)-phenyl]-propionamide
MFCD01835371
N,N'-benzene-1,3-diylbis(3-cyclopentylpropanamide)

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

ZINC00671039 [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: 598.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 193.9±25.5 °C
Index of Refraction: 1.582
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9132.33
ACD/KOC (pH 5.5): 23799.76
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9132.46
ACD/KOC (pH 7.4): 23800.10
Polar Surface Area: 58 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 318.1±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  0.07263
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.559E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -8.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9981
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3180
   Biowin6 (MITI Non-Linear Model):   0.1031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4586
 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):  5E-008 Pa (3.75E-010 mm Hg)
  Log Koa (Koawin est  ): 14.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60 
       Octanol/air (Koa) model:  49.4 
   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 = 101.6076 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.326E+004
      Log Koc:  4.970 

 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 = 3.710 (BCF = 5133)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+007  hours   (7.054E+005 days)
    Half-Life from Model Lake : 1.847E+008  hours   (7.695E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0457          2.53         1000       
   Water     5.36            900          1000       
   Soil      42.6            1.8e+003     1000       
   Sediment  52              8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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