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Search term: MF = 'C_{19}H_{34}N_{2}O_{2}'
ChemSpider 2D Image | N,N'-1,3-Propanediylbis(3-cyclopentylpropanamide) | C19H34N2O2

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

  • Molecular FormulaC19H34N2O2
  • Average mass322.486 Da
  • Monoisotopic mass322.262024 Da
  • ChemSpider ID2205287

More details:

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

Cyclopentanepropanamide, N,N'-1,3-propanediylbis- [ACD/Index Name]
N,N'-1,3-Propandiylbis(3-cyclopentylpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis(3-cyclopentylpropanamide) [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis(3-cyclopentylpropanamide) [French] [ACD/IUPAC Name]
3-CYCLOPENTYL-N-[3-(3-CYCLOPENTYLPROPANAMIDO)PROPYL]PROPANAMIDE
3-cyclopentyl-N-[3-(3-cyclopentylpropanoylamino)propyl]propanamide
3-Cyclopentyl-N-[3-(3-cyclopentyl-propionylamino)-propyl]-propionamide
3-cyclopentyl-N-{3-[(3-cyclopentylpropanoyl)amino]propyl}propanamide
547712-38-9 [RN]
AC1MG85B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40341517 [DBID]
ZINC04646783 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 569.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 190.4±25.5 °C
    Index of Refraction: 1.497
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 316.43
    ACD/KOC (pH 5.5): 2144.39
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 316.43
    ACD/KOC (pH 7.4): 2144.39
    Polar Surface Area: 58 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 318.4±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-011  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  2.008
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5346
   Biowin6 (MITI Non-Linear Model):   0.4078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9989
 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):  9.27E-007 Pa (6.95E-009 mm Hg)
  Log Koa (Koawin est  ): 12.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24 
       Octanol/air (Koa) model:  0.861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3731 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.341E+004
      Log Koc:  4.728 

 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 = 1.595 (BCF = 39.32)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.905E+006  hours   (3.294E+005 days)
    Half-Life from Model Lake : 8.624E+007  hours   (3.593E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0849          5.78         1000       
   Water     12.7            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  5.73            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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